SwissADME 30/06/20, 10)16 AM

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Swiss Institute of Bioinformatics

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This website allows you to compute physicochemical descriptors as well as to predict ADME parameters, pharmacokinetic properties,
druglike nature and medicinal chemistry friendliness of one or multiple small molecules to support drug discovery.

The main article describing the web service and its underlying methodologies is SwissADME: a free web tool to evaluate
pharmacokinetics, drug-likeness and medicinal chemistry friendliness of small molecules. Sci. Rep. (2017) 7:42717.
For details about development and validation of iLOG, please refer to this article: iLOGP: a simple, robust, and efficient description of n-
octanol/water partition coefficient for drug design using the GB/SA approach. J. Chem. Inf. Model. (2014) 54(12):3284-3301.
For details about development and validation of the BOILED-Egg, please refer to this article: A BOILED-Egg to predict gastrointestinal
absorption and brain penetration of small molecules. ChemMedChem (2016) 11(11):1117-1121.

Developed and maintained by the Molecular Modeling Group of the SIB | Swiss Institute of Bioinformatics.

Enter a list of SMILES here:

OC1=CC(O)=C2C(=O)C=C(OC2=C1)C1=CC=C(O)C(O)=C1
OC1=CC=C(C=C1)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
COC1=CC=C(C=C1O)C1=C(O)C(=O)C2=C(O)C=C(O)C=C2O1
COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C(OC)=C(OC)C=C2O1
H COC1=CC=C(C=C1O)C1=CC(=O)C2=C(O)C=C(O)C=C2O1
OC1=CC=C(C=C1)C1=COC2=CC(O)=CC=C2C1=O
COC1=CC=C(C=C1)C1=COC2=C(C(O)=CC(O)=C2)C1=O
C O[C@@H]1[C@H](OC2=CC(O)=CC(O)=C2C1=O)C1=CC=C(O)C(O)=C1

+ O

- S

Cl

Br

Fill with an example Clear Run!

Show BOILED-Egg Retrieve data:

http://swissadme.ch/index.php# Page 1 of 33
SwissADME 30/06/20, 10)16 AM

Molecule 1
Water Solubility
Log S (ESOL)

ESOL: Topological
method implemented
-3.71
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 5.63e-02 mg/ml ; 1.97e-04 mol/l

Class

Solubility class: Log S

SMILE scale
Oc1cc(O)c2c(c1)oc(cc2=O)c1ccc(c(c1)O)O
S Insoluble < -10 < Poorly Soluble
Physicochemical Properties < -6 < Moderately < -4
< Soluble < -2 Very < 0
Formula C15H10O6
< Highly
Molecular weight 286.24 g/mol
Num. heavy atoms 21
Log S (Ali)
Num. arom. heavy
16
atoms Ali: Topological method
Fraction Csp3 0.00 implemented from -4.51
Num. rotatable bonds 1 Ali J. et al. 2012 J.
Num. H-bond acceptors 6 Chem. Inf. Model.
Num. H-bond donors 4
Solubility 8.84e-03 mg/ml ; 3.09e-05 mol/l
Molar Refractivity 76.01
Class
TPSA
Solubility class: Log S
Topological Polar scale
Surface Area: Insoluble < -10 < Poorly Moderately soluble
111.13 Ų
Calculated from < -6 < Moderately < -4
Ertl P. et al. 2000 J. < Soluble < -2 Very < 0
Med. Chem. < Highly

Lipophilicity
Log S (SILICOS-IT)
Log Po/w (iLOGP)
SILICOS-IT:
iLOGP: in-house Fragmental method
physics-based method calculated by
1.86
implemented from FILTER-IT program, -3.82
Daina A et al. 2014 J. version 1.0.2, courtesy
Chem. Inf. Model. of SILICOS-IT,
http://www.silicos-
Log Po/w (XLOGP3) it.com

XLOGP3: Atomistic Solubility 4.29e-02 mg/ml ; 1.50e-04 mol/l

and knowledge-based
Class
method calculated by
XLOGP program, 2.53
Solubility class: Log S
version 3.2.2, courtesy
scale
of CCBG, Shanghai
Insoluble < -10 < Poorly Soluble
Institute of Organic
< -6 < Moderately < -4
Chemistry
< Soluble < -2 Very < 0
< Highly
Log Po/w (WLOGP)
Pharmacokinetics
WLOGP: Atomistic
method implemented GI absorption
from 2.28
Gatrointestinal
Wildman SA and
absorption: according High
Crippen GM. 1999 J.
to the white of the
Chem. Inf. Model.
BOILED-Egg

http://swissadme.ch/index.php# Page 2 of 33
SwissADME
Log Po/w (MLOGP)
MLOGP: Topological
method implemented
from
Moriguchi I. et al. 1992 -0.03
Chem. Pharm. Bull.
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 2.03
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
1.73
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
BBB permeant
BBB permeation: No
according to the yolk of
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 No
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
Page 3 of 33
SwissADME 30/06/20, 10)16 AM

CYP3A4 inhibitor

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set)
and tested on 2579 Yes
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -6.25 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from

http://swissadme.ch/index.php# Page 4 of 33
SwissADME 30/06/20, 10)16 AM

Muegge I. et al. 2001 J.

Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150 Yes
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS
1 alert: catechol_A
Pan Assay Interference
Structures:
implemented from
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

1 alert: catechol
Brenk

Structural Alert:
implemented from
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 3.02
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

http://swissadme.ch/index.php# Page 5 of 33
SwissADME 30/06/20, 10)16 AM

Molecule 2
Water Solubility
Log S (ESOL)

ESOL: Topological
method implemented
-3.31
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 1.40e-01 mg/ml ; 4.90e-04 mol/l

Class

Solubility class: Log S

SMILE scale
Oc1ccc(cc1)c1oc2cc(O)cc(c2c(=O)c1O)O
S Insoluble < -10 < Poorly Soluble
Physicochemical Properties < -6 < Moderately < -4
< Soluble < -2 Very < 0
Formula C15H10O6 < Highly
Molecular weight 286.24 g/mol
Num. heavy atoms 21
Log S (Ali)
Num. arom. heavy
16
atoms Ali: Topological method
Fraction Csp3 0.00 implemented from -3.86
Num. rotatable bonds 1 Ali J. et al. 2012 J.
Num. H-bond acceptors 6 Chem. Inf. Model.
Num. H-bond donors 4
Solubility 3.98e-02 mg/ml ; 1.39e-04 mol/l
Molar Refractivity 76.01
Class
TPSA
Solubility class: Log S
Topological Polar scale
Surface Area: Insoluble < -10 < Poorly Soluble
111.13 Ų
Calculated from < -6 < Moderately < -4
Ertl P. et al. 2000 J. < Soluble < -2 Very < 0
Med. Chem. < Highly

Lipophilicity
Log S (SILICOS-IT)
Log Po/w (iLOGP)
SILICOS-IT:
iLOGP: in-house Fragmental method
physics-based method calculated by
1.70
implemented from FILTER-IT program, -3.82
Daina A et al. 2014 J. version 1.0.2, courtesy
Chem. Inf. Model. of SILICOS-IT,
http://www.silicos-
Log Po/w (XLOGP3) it.com

XLOGP3: Atomistic Solubility 4.29e-02 mg/ml ; 1.50e-04 mol/l

and knowledge-based
Class
method calculated by
XLOGP program, 1.90
Solubility class: Log S
version 3.2.2, courtesy
scale
of CCBG, Shanghai
Insoluble < -10 < Poorly Soluble
Institute of Organic
< -6 < Moderately < -4
Chemistry < Soluble < -2 Very < 0
< Highly
Log Po/w (WLOGP)
Pharmacokinetics
WLOGP: Atomistic
method implemented GI absorption
from 2.28
Gatrointestinal
Wildman SA and
absorption: according High
Crippen GM. 1999 J.
to the white of the
Chem. Inf. Model.
BOILED-Egg
Log Po/w (MLOGP)

http://swissadme.ch/index.php# Page 6 of 33
SwissADME
MLOGP: Topological
method implemented
from
Moriguchi I. et al. 1992
Chem. Pharm. Bull. -0.03
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 2.03
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
1.58
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
BBB permeant
BBB permeation: No
according to the yolk of
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 No
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
Page 7 of 33
SwissADME 30/06/20, 10)16 AM

CYP3A4 inhibitor

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set)
and tested on 2579 Yes
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -6.70 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

http://swissadme.ch/index.php# Page 8 of 33
SwissADME 30/06/20, 10)16 AM

implemented from
Muegge I. et al. 2001 J.
Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
Yes
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS

Pan Assay Interference

Structures:
implemented from 0 alert
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

Brenk

Structural Alert:
implemented from 0 alert
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 3.14
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

http://swissadme.ch/index.php# Page 9 of 33
SwissADME 30/06/20, 10)16 AM

Molecule 3
Water Solubility
Log S (ESOL)

ESOL: Topological
method implemented
-4.04
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 2.87e-02 mg/ml ; 9.08e-05 mol/l

Class

Solubility class: Log S

SMILE scale
COc1ccc(cc1O)c1oc2cc(O)cc(c2c(=O)c1O)O
S Insoluble < -10 < Poorly Moderately soluble
Physicochemical Properties < -6 < Moderately < -4
< Soluble < -2 Very < 0
Formula C16H12O7 < Highly
Molecular weight 316.26 g/mol
Num. heavy atoms 23
Log S (Ali)
Num. arom. heavy
16
atoms Ali: Topological method
Fraction Csp3 0.06 implemented from -5.14
Num. rotatable bonds 2 Ali J. et al. 2012 J.
Num. H-bond acceptors 7 Chem. Inf. Model.
Num. H-bond donors 4
Solubility 2.29e-03 mg/ml ; 7.24e-06 mol/l
Molar Refractivity 82.50
Class
TPSA
Solubility class: Log S
Topological Polar scale
Surface Area: Insoluble < -10 < Poorly Moderately soluble
120.36 Ų
Calculated from < -6 < Moderately < -4
Ertl P. et al. 2000 J. < Soluble < -2 Very < 0
Med. Chem. < Highly

Lipophilicity
Log S (SILICOS-IT)
Log Po/w (iLOGP)
SILICOS-IT:
iLOGP: in-house Fragmental method
physics-based method calculated by
2.24
implemented from FILTER-IT program, -3.94
Daina A et al. 2014 J. version 1.0.2, courtesy
Chem. Inf. Model. of SILICOS-IT,
http://www.silicos-
Log Po/w (XLOGP3) it.com

XLOGP3: Atomistic Solubility 3.65e-02 mg/ml ; 1.15e-04 mol/l

and knowledge-based
method calculated by Class
XLOGP program, 2.95
Solubility class: Log S
version 3.2.2, courtesy scale
of CCBG, Shanghai Insoluble < -10 < Poorly Soluble
Institute of Organic
< -6 < Moderately < -4
Chemistry
< Soluble < -2 Very < 0
< Highly
Log Po/w (WLOGP)
Pharmacokinetics
WLOGP: Atomistic
method implemented GI absorption
from 2.29
Gatrointestinal
Wildman SA and
absorption: according High
Crippen GM. 1999 J.
to the white of the
Chem. Inf. Model.
BOILED-Egg
Log Po/w (MLOGP)

http://swissadme.ch/index.php# Page 10 of 33
SwissADME
MLOGP: Topological
method implemented
from
Moriguchi I. et al. 1992
Chem. Pharm. Bull.
-0.31
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 2.06
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
1.85
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
BBB permeant
No
BBB permeation:
according to the yolk of
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 Yes
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
Page 11 of 33
SwissADME 30/06/20, 10)16 AM

CYP3A4 inhibitor

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set)
and tested on 2579 Yes
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -6.13 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from

http://swissadme.ch/index.php# Page 12 of 33
SwissADME 30/06/20, 10)16 AM

Muegge I. et al. 2001 J.

Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150 Yes
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS

Pan Assay Interference

Structures:
implemented from 0 alert
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

Brenk

Structural Alert:
implemented from 0 alert
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 3.26
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

Molecule 4

http://swissadme.ch/index.php# Page 13 of 33
SwissADME 30/06/20, 10)16 AM

Water Solubility
Log S (ESOL)

ESOL: Topological
method implemented
-4.33
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 1.62e-02 mg/ml ; 4.72e-05 mol/l

Class

Solubility class: Log S

SMILE scale
COc1cc2oc(cc(=O)c2c(c1OC)O)c1ccc(c(c1)O)OC
S Insoluble < -10 < Poorly Moderately soluble
Physicochemical Properties < -6 < Moderately < -4
< Soluble < -2 Very < 0
Formula C18H16O7 < Highly
Molecular weight 344.32 g/mol
Num. heavy atoms 25
Log S (Ali)
Num. arom. heavy
16
atoms Ali: Topological method
Fraction Csp3 0.17 implemented from -5.14
Num. rotatable bonds 4 Ali J. et al. 2012 J.
Num. H-bond acceptors 7 Chem. Inf. Model.
Num. H-bond donors 2
Solubility 2.47e-03 mg/ml ; 7.16e-06 mol/l
Molar Refractivity 91.44
Class
TPSA
Solubility class: Log S
Topological Polar scale
Surface Area: Insoluble < -10 < Poorly Moderately soluble
98.36 Ų
Calculated from < -6 < Moderately < -4
Ertl P. et al. 2000 J. < Soluble < -2 Very < 0
Med. Chem. < Highly

Lipophilicity
Log Po/w (iLOGP) Log S (SILICOS-IT)

SILICOS-IT:
iLOGP: in-house Fragmental method
physics-based method 3.07 calculated by
implemented from FILTER-IT program, -5.33
Daina A et al. 2014 J. version 1.0.2, courtesy
Chem. Inf. Model. of SILICOS-IT,
http://www.silicos-
Log Po/w (XLOGP3) it.com
XLOGP3: Atomistic Solubility 1.63e-03 mg/ml ; 4.72e-06 mol/l
and knowledge-based
method calculated by Class
XLOGP program, 3.40
Solubility class: Log S
version 3.2.2, courtesy scale
of CCBG, Shanghai
Insoluble < -10 < Poorly Moderately soluble
Institute of Organic < -6 < Moderately < -4
Chemistry
< Soluble < -2 Very < 0
< Highly
Log Po/w (WLOGP)
Pharmacokinetics
WLOGP: Atomistic
method implemented GI absorption
from 2.90
Gatrointestinal
Wildman SA and
absorption: according High
Crippen GM. 1999 J.
to the white of the
Chem. Inf. Model.
BOILED-Egg
Log Po/w (MLOGP)
BBB permeant
MLOGP: Topological

http://swissadme.ch/index.php# Page 14 of 33
SwissADME
method implemented
from
Moriguchi I. et al. 1992
Chem. Pharm. Bull. 0.17
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 3.12
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
2.53
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
BBB permeation: No
according to the yolk of
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 Yes
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
Page 15 of 33
SwissADME 30/06/20, 10)16 AM

CYP3A4 inhibitor

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set) Yes
and tested on 2579
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -5.99 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from
Muegge I. et al. 2001 J.

http://swissadme.ch/index.php# Page 16 of 33
SwissADME 30/06/20, 10)16 AM

Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150 Yes
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS

Pan Assay Interference

Structures:
implemented from 0 alert
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

Brenk

Structural Alert:
implemented from 0 alert
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 3.43
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

Molecule 5

http://swissadme.ch/index.php# Page 17 of 33
SwissADME 30/06/20, 10)16 AM

Water Solubility
Log S (ESOL)

ESOL: Topological
method implemented
-4.06
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 2.61e-02 mg/ml ; 8.69e-05 mol/l

Class

Solubility class: Log S

SMILE scale
COc1ccc(cc1O)c1cc(=O)c2c(o1)cc(cc2O)O Insoluble < -10 < Poorly Moderately soluble
S
< -6 < Moderately < -4
Physicochemical Properties
< Soluble < -2 Very < 0
Formula C16H12O6 < Highly
Molecular weight 300.26 g/mol
Num. heavy atoms 22 Log S (Ali)
Num. arom. heavy
16
atoms Ali: Topological method
Fraction Csp3 0.06 implemented from -4.87
Num. rotatable bonds 2 Ali J. et al. 2012 J.
Chem. Inf. Model.
Num. H-bond acceptors 6
Num. H-bond donors 3 Solubility 4.04e-03 mg/ml ; 1.35e-05 mol/l
Molar Refractivity 80.48 Class
TPSA
Solubility class: Log S
Topological Polar scale
Surface Area: Insoluble < -10 < Poorly Moderately soluble
100.13 Ų
Calculated from < -6 < Moderately < -4
Ertl P. et al. 2000 J. < Soluble < -2 Very < 0
Med. Chem. < Highly

Lipophilicity
Log S (SILICOS-IT)
Log Po/w (iLOGP)
SILICOS-IT:
iLOGP: in-house Fragmental method
physics-based method calculated by
2.47
implemented from FILTER-IT program, -4.52
Daina A et al. 2014 J. version 1.0.2, courtesy
Chem. Inf. Model. of SILICOS-IT,
http://www.silicos-
Log Po/w (XLOGP3) it.com

XLOGP3: Atomistic Solubility 9.07e-03 mg/ml ; 3.02e-05 mol/l

and knowledge-based Class
method calculated by
XLOGP program, 3.10 Solubility class: Log S
version 3.2.2, courtesy scale
of CCBG, Shanghai Insoluble < -10 < Poorly Moderately soluble
Institute of Organic < -6 < Moderately < -4
Chemistry < Soluble < -2 Very < 0
< Highly
Log Po/w (WLOGP)
Pharmacokinetics
WLOGP: Atomistic GI absorption
method implemented
from 2.59 Gatrointestinal
Wildman SA and absorption: according High
Crippen GM. 1999 J. to the white of the
Chem. Inf. Model. BOILED-Egg

Log Po/w (MLOGP) BBB permeant

MLOGP: Topological BBB permeation:

http://swissadme.ch/index.php# Page 18 of 33
SwissADME
method implemented
from
Moriguchi I. et al. 1992
Chem. Pharm. Bull. 0.22
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 2.55
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
2.19
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
according to the yolk of No
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 Yes
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
Page 19 of 33
SwissADME 30/06/20, 10)16 AM

CYP3A4 inhibitor

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set) Yes
and tested on 2579
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -5.93 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from
Muegge I. et al. 2001 J.

http://swissadme.ch/index.php# Page 20 of 33
SwissADME 30/06/20, 10)16 AM

Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150 Yes
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS

Pan Assay Interference

Structures:
implemented from 0 alert
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

Brenk

Structural Alert:
implemented from 0 alert
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 3.05
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

Molecule 6

http://swissadme.ch/index.php# Page 21 of 33
SwissADME 30/06/20, 10)16 AM

Water Solubility
Log S (ESOL)

ESOL: Topological
method implemented
-3.53
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 7.51e-02 mg/ml ; 2.95e-04 mol/l

Class

Solubility class: Log S

SMILE scale
Oc1ccc(cc1)c1coc2c(c1=O)ccc(c2)O Insoluble < -10 < Poorly Soluble
S
< -6 < Moderately < -4
Physicochemical Properties
< Soluble < -2 Very < 0
Formula C15H10O4 < Highly
Molecular weight 254.24 g/mol
Num. heavy atoms 19 Log S (Ali)
Num. arom. heavy
16
atoms Ali: Topological method
Fraction Csp3 0.00 implemented from -3.60
Num. rotatable bonds 1 Ali J. et al. 2012 J.
Chem. Inf. Model.
Num. H-bond acceptors 4
Num. H-bond donors 2 Solubility 6.41e-02 mg/ml ; 2.52e-04 mol/l
Molar Refractivity 71.97 Class
TPSA
Solubility class: Log S
Topological Polar scale
Surface Area: Insoluble < -10 < Poorly Soluble
70.67 Ų
Calculated from < -6 < Moderately < -4
Ertl P. et al. 2000 J. < Soluble < -2 Very < 0
Med. Chem. < Highly

Lipophilicity
Log S (SILICOS-IT)
Log Po/w (iLOGP)
SILICOS-IT:
iLOGP: in-house Fragmental method
physics-based method 1.77 calculated by
implemented from FILTER-IT program, -4.98
Daina A et al. 2014 J. version 1.0.2, courtesy
Chem. Inf. Model. of SILICOS-IT,
http://www.silicos-
Log Po/w (XLOGP3) it.com

XLOGP3: Atomistic Solubility 2.64e-03 mg/ml ; 1.04e-05 mol/l

and knowledge-based Class
method calculated by
XLOGP program, 2.47 Solubility class: Log S
version 3.2.2, courtesy scale
of CCBG, Shanghai Insoluble < -10 < Poorly Moderately soluble
Institute of Organic < -6 < Moderately < -4
Chemistry < Soluble < -2 Very < 0
< Highly
Log Po/w (WLOGP)
Pharmacokinetics
WLOGP: Atomistic GI absorption
method implemented
from 2.87 Gatrointestinal
Wildman SA and absorption: according High
Crippen GM. 1999 J. to the white of the
Chem. Inf. Model. BOILED-Egg
Log Po/w (MLOGP) BBB permeant
MLOGP: Topological BBB permeation:

http://swissadme.ch/index.php# Page 22 of 33
SwissADME
method implemented
from
Moriguchi I. et al. 1992
1.08
Chem. Pharm. Bull.
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 3.02
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
2.24
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
according to the yolk of Yes
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 No
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
CYP3A4 inhibitor
Page 23 of 33
SwissADME 30/06/20, 10)16 AM

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set)
and tested on 2579
molecules (test set) Yes
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -6.10 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from
Muegge I. et al. 2001 J.
Med. Chem.

http://swissadme.ch/index.php# Page 24 of 33
SwissADME 30/06/20, 10)16 AM

200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5 Yes
TPSA ≤ 150
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS

Pan Assay Interference

Structures:
implemented from 0 alert
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

Brenk

Structural Alert:
implemented from 0 alert
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 2.79
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

Molecule 7
Water Solubility

http://swissadme.ch/index.php# Page 25 of 33
SwissADME 30/06/20, 10)16 AM

Log S (ESOL)

ESOL: Topological
method implemented -3.92
from
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 3.43e-02 mg/ml ; 1.21e-04 mol/l

Class

Solubility class: Log S

scale
SMILE Insoluble < -10 < Poorly Soluble
COc1ccc(cc1)c1coc2c(c1=O)c(O)cc(c2)O < -6 < Moderately < -4
S
< Soluble < -2 Very < 0
Physicochemical Properties < Highly
Formula C16H12O5
Molecular weight 284.26 g/mol
Log S (Ali)
Num. heavy atoms 21
Num. arom. heavy Ali: Topological method
16 implemented from -4.33
atoms
Fraction Csp3 0.06 Ali J. et al. 2012 J.
Chem. Inf. Model.
Num. rotatable bonds 2
Num. H-bond acceptors 5 Solubility 1.32e-02 mg/ml ; 4.66e-05 mol/l
Num. H-bond donors 2 Class
Molar Refractivity 78.46
TPSA Solubility class: Log S
scale
Topological Polar Insoluble < -10 < Poorly Moderately soluble
Surface Area: < -6 < Moderately < -4
79.90 Ų < Soluble < -2 Very < 0
Calculated from
Ertl P. et al. 2000 J. < Highly
Med. Chem.
Log S (SILICOS-IT)
Lipophilicity
Log Po/w (iLOGP) SILICOS-IT:
Fragmental method
iLOGP: in-house calculated by
physics-based method FILTER-IT program, -5.10
2.55
implemented from version 1.0.2, courtesy
Daina A et al. 2014 J. of SILICOS-IT,
Chem. Inf. Model. http://www.silicos-
it.com
Log Po/w (XLOGP3)
Solubility 2.25e-03 mg/ml ; 7.91e-06 mol/l
XLOGP3: Atomistic Class
and knowledge-based
method calculated by Solubility class: Log S
XLOGP program, 2.99 scale
version 3.2.2, courtesy Insoluble < -10 < Poorly Moderately soluble
of CCBG, Shanghai < -6 < Moderately < -4
Institute of Organic < Soluble < -2 Very < 0
Chemistry < Highly

Log Po/w (WLOGP) Pharmacokinetics

GI absorption
WLOGP: Atomistic
method implemented Gatrointestinal
from 2.88 absorption: according High
Wildman SA and to the white of the
Crippen GM. 1999 J. BOILED-Egg
Chem. Inf. Model.
BBB permeant
Log Po/w (MLOGP)
BBB permeation:
MLOGP: Topological according to the yolk of No

http://swissadme.ch/index.php# Page 26 of 33
SwissADME
method implemented
from
Moriguchi I. et al. 1992 0.77
Chem. Pharm. Bull.
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
FILTER-IT program, 3.03
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
2.44
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)16 AM
the BOILED-Egg
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 Yes
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 No
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 Yes
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
CYP3A4 inhibitor
Page 27 of 33
SwissADME 30/06/20, 10)16 AM

Cytochrome P450 3A4

inhibitor: SVM model
built on 7518 molecules
(training set)
and tested on 2579 Yes
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -5.91 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from
Muegge I. et al. 2001 J.
Med. Chem.
200 ≤ MW ≤ 600

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SwissADME 30/06/20, 10)16 AM

-2 ≤ XLOGP ≤ 5
TPSA ≤ 150 Yes
Num. rings ≤ 7
Num. carbon > 4
Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS

Pan Assay Interference

Structures:
implemented from 0 alert
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

Brenk

Structural Alert:
implemented from 0 alert
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 2.89
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

Molecule 8
Water Solubility
Log S (ESOL)

http://swissadme.ch/index.php# Page 29 of 33
SwissADME 30/06/20, 10)16 AM

ESOL: Topological
method implemented
from -2.66
Delaney JS. 2004 J.
Chem. Inf. Model.

Solubility 6.62e-01 mg/ml ; 2.18e-03 mol/l

Class

Solubility class: Log S

scale
Insoluble < -10 < Poorly Soluble
< -6 < Moderately < -4
SMILE Oc1cc2O[C@H](c3ccc(c(c3)O)O)[C@H] < Soluble < -2 Very < 0
S (C(=O)c2c(c1)O)O < Highly
Physicochemical Properties
Formula C15H12O7 Log S (Ali)
Molecular weight 304.25 g/mol
Ali: Topological method
Num. heavy atoms 22 implemented from -3.21
Num. arom. heavy Ali J. et al. 2012 J.
12
atoms Chem. Inf. Model.
Fraction Csp3 0.13
Num. rotatable bonds 1 Solubility 1.86e-01 mg/ml ; 6.12e-04 mol/l
Num. H-bond acceptors 7 Class
Num. H-bond donors 5 Solubility class: Log S
Molar Refractivity 74.76 scale
TPSA Insoluble < -10 < Poorly Soluble
< -6 < Moderately < -4
Topological Polar < Soluble < -2 Very < 0
Surface Area: < Highly
127.45 Ų
Calculated from
Ertl P. et al. 2000 J.
Med. Chem. Log S (SILICOS-IT)

SILICOS-IT:
Lipophilicity Fragmental method
Log Po/w (iLOGP) calculated by
FILTER-IT program, -2.03
iLOGP: in-house version 1.0.2, courtesy
physics-based method 0.71 of SILICOS-IT,
implemented from http://www.silicos-
Daina A et al. 2014 J. it.com
Chem. Inf. Model.
Solubility 2.87e+00 mg/ml ; 9.42e-03 mol/l
Log Po/w (XLOGP3) Class
XLOGP3: Atomistic Solubility class: Log S
and knowledge-based scale
method calculated by Insoluble < -10 < Poorly Soluble
XLOGP program, 0.95 < -6 < Moderately < -4
version 3.2.2, courtesy < Soluble < -2 Very < 0
of CCBG, Shanghai < Highly
Institute of Organic
Chemistry Pharmacokinetics
GI absorption
Log Po/w (WLOGP)
Gatrointestinal
WLOGP: Atomistic absorption: according High
method implemented to the white of the
from 0.86 BOILED-Egg
Wildman SA and
Crippen GM. 1999 J. BBB permeant
Chem. Inf. Model.
BBB permeation:
Log Po/w (MLOGP) No
according to the yolk of
the BOILED-Egg
MLOGP: Topological

http://swissadme.ch/index.php# Page 30 of 33
SwissADME
method implemented
from
Moriguchi I. et al. 1992
Chem. Pharm. Bull. -0.64
Moriguchi I. et al. 1994
Chem. Pharm. Bull.
Lipinski PA. et al. 2001
Adv. Drug. Deliv. Rev.
Log Po/w (SILICOS-IT)
SILICOS-IT: Hybrid
fragmental/topological
method calculated by
0.66
FILTER-IT program,
version 1.0.2, courtesy
of SILICOS-IT,
http://www.silicos-
it.com
Consensus Log Po/w
Consensus Log P o/w:
0.51
Average of all five
predictions
http://swissadme.ch/index.php#
30/06/20, 10)17 AM
P-gp substrate
P-glycoprotein
substrate: SVM model
built on 1033 molecules
(training set)
and tested on 415 No
molecules (test set)
10-fold CV: ACC=0.72 /
AUC=0.77
External: ACC=0.88 /
AUC=0.94
CYP1A2 inhibitor
Cytochrome P450 1A2
inhibitor: SVM model
built on 9145 molecules
(training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.83 /
AUC=0.90
External: ACC=0.84 /
AUC=0.91
CYP2C19 inhibitor
Cytochrome P450
2C19 inhibitor: SVM
model built on 9272
molecules (training set)
and tested on 3000 No
molecules (test set)
10-fold CV: ACC=0.80 /
AUC=0.86
External: ACC=0.80 /
AUC=0.87
CYP2C9 inhibitor
Cytochrome P450 2C9
inhibitor: SVM model
built on 5940 molecules
(training set)
and tested on 2075 No
molecules (test set)
10-fold CV: ACC=0.78 /
AUC=0.85
External: ACC=0.71 /
AUC=0.81
CYP2D6 inhibitor
Cytochrome P450 2D6
inhibitor: SVM model
built on 3664 molecules
(training set)
and tested on 1068 No
molecules (test set)
10-fold CV: ACC=0.79 /
AUC=0.85
External: ACC=0.81 /
AUC=0.87
CYP3A4 inhibitor
Cytochrome P450 3A4
inhibitor: SVM model
built on 7518 molecules
Page 31 of 33
SwissADME 30/06/20, 10)17 AM

(training set)
and tested on 2579 No
molecules (test set)
10-fold CV: ACC=0.77 /
AUC=0.85
External: ACC=0.78 /
AUC=0.86

Log Kp (skin
permeation)

Skin permeation:
QSPR model -7.48 cm/s
implemented from
Potts RO and Guy RH.
1992 Pharm. Res.

Druglikeness
Lipinski

Lipinski (Pfizer) filter:

implemented from
Lipinski CA. et al. 2001
Adv. Drug Deliv. Rev. Yes; 0 violation
MW ≤ 500
MLOGP ≤ 4.15
N or O ≤ 10
NH or OH ≤ 5

Ghose

Ghose filter:
implemented from
Ghose AK. et al. 1999 J.
Comb. Chem. Yes
160 ≤ MW ≤ 480
-0.4 ≤ WLOGP ≤ 5.6
40 ≤ MR ≤ 130
20 ≤ atoms ≤ 70

Veber

Veber (GSK) filter:

implemented from
Veber DF. et al. 2002 J. Yes
Med. Chem.
Rotatable bonds ≤ 10
TPSA ≤ 140

Egan

Egan (Pharmacia)
filter: implemented
from
Yes
Egan WJ. et al. 2000 J.
Med. Chem.
WLOGP ≤ 5.88
TPSA ≤ 131.6

Muegge

Muegge (Bayer) filter:

implemented from
Muegge I. et al. 2001 J.
Med. Chem.
200 ≤ MW ≤ 600
-2 ≤ XLOGP ≤ 5
TPSA ≤ 150 Yes
Num. rings ≤ 7

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SwissADME 30/06/20, 10)17 AM

Num. carbon > 4

Num. heteroatoms > 1
Num. rotatable bonds ≤
15
H-bond acc. ≤ 10
H-bond don. ≤ 5

Bioavailability Score

Abbott Bioavailability
Score: Probability of F
> 10% in rat 0.55
implemented from
Martin YC. 2005 J.
Med. Chem.

Medicinal Chemistry
PAINS
1 alert: catechol_A
Pan Assay Interference
Structures:
implemented from
Baell JB. & Holloway
GA. 2010 J. Med.
Chem.

1 alert: catechol
Brenk

Structural Alert:
implemented from
Brenk R. et al. 2008
ChemMedChem

Leadlikeness

Leadlikeness:
implemented from
Teague SJ. 1999 Angew.
Chem. Int. Ed. Yes
250 ≤ MW ≤ 350
XLOGP ≤ 3.5
Num. rotatable bonds ≤
7

Synthetic accessibility

Synthetic accessibility
score: from 1 (very
easy) to 10 (very
difficult)
based on 1024
fragmental contributions 3.51
(FP2) modulated by size
and complexity penaties,
trained on 12’782’590
molecules and tested on
40 external molecules
(r2 = 0.94)

Swiss Institute of Bioinformatics - © 2019

http://swissadme.ch/index.php# Page 33 of 33