1.

identifikasi terhadap aturan lipinski

No. Nama Senyawa Lipinski
1. Terpinen-4-ol Yes, 0 violation
2. (E)-4-(3,4-dimethoxyphenyl)-3-butene-1-ol Yes, 0 violation
3. (E)-1-(3,4-dimethoxyphenyl)but-1-ene Yes, 0 violation
4. beta-sesquiphellandrene Yes, 1 violation
5. rutin No, 3 violation
6. quercetin Yes, 0 violation
7. kaemferol Yes, 0 violation
8. genistein Yes, 0 violation

2. nilai lipofilisitas (CLog P)

No. Nama Senyawa Nilai CLog P
1. Terpinen-4-ol 2.51
2. (E)-4-(3,4-dimethoxyphenyl)-3-butene-1-ol 2.66
3. (E)-1-(3,4-dimethoxyphenyl)but-1-ene 2.95
4. beta-sesquiphellandrene 3.58
5. rutin 1.58
6. quercetin 1.63
7. kaemferol 1.70
8. genistein 1.91

3. bobot senyawa
No. Nama Senyawa Bobot Molekul (g/mol) toksisitas
1. Terpinen-4-ol 154.25 class IV
2. (E)-4-(3,4-dimethoxyphenyl)-3-butene-1-ol 208.25 class V
3. (E)-1-(3,4-dimethoxyphenyl)but-1-ene 192.25 Class V
4. beta-sesquiphellandrene 204.35 class V
5. rutin 610.52 class V
6. quercetin 302.24 class III
7. kaemferol 286.24 class V
8. genistein 270.24

4. ikatan hidrogen akseptor

No. Nama Senyawa ikatan hidrogen
1. Terpinen-4-ol 1
2. (E)-4-(3,4-dimethoxyphenyl)-3-butene-1-ol 3
3. (E)-1-(3,4-dimethoxyphenyl)but-1-ene 2
4. beta-sesquiphellandrene 0
5. rutin 16
6. quercetin 7
7. kaemferol 6
8. genistein 5
Smiles
CC1=CCC(CC1)(C(C)C)O
COC1=C(C=C(C=C1)C=CCCO)OC
CCC=CC1=CC(=C(C=C1)OC)OC
CC(CCC=C(C)C)C1CCC(=C)C=C1
CC1C(C(C(C(O1)OCC2C(C(C(C(O2)OC3=C(OC4=CC(=CC(=C4C3=O)O)O)C5=CC(=C(C=C5)O)O)O)O)O)O)O)
C1=CC(=C(C=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O)O
C1=CC(=CC=C1C2=C(C(=O)C3=C(C=C(C=C3O2)O)O)O)O
C1=CC(=CC=C1C2=COC3=CC(=CC(=C3C2=O)O)O)O

pkCSM

https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582142.78
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582259.26
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582276.73
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582405.25
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582437.22
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582497.34
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582517.55
https://biosig.lab.uq.edu.au/pkcsm/prediction_single/absorption_1677582561.82

protox

https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=15406369357232&models=dili,carcino,immuno,mutage
https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=16772286716906&models=dili,carcino,immuno,mutage
https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=16772285117453&models=dili,carcino,immuno,mutage
https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=15406341634357&models=dili,carcino,immuno,mutage
https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=15246901466094&models=dili,carcino,immuno,mutage
https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=15246895374208&models=dili,carcino,immuno,mutage
https://tox-new.charite.de/protox_II/index.php?site=direct_load&id=15374407757566&models=dili,carcino,immuno,mutage
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
gen,cyto,nr_ahr,nr_ar,nr_ar_lbd,nr_aromatase,nr_er,nr_er_lbd,nr_ppar_gamma,sr_are,sr_hse,sr_mmp,sr_p53,sr_atad5
_p53,sr_atad5
_p53,sr_atad5
_p53,sr_atad5
_p53,sr_atad5
_p53,sr_atad5
_p53,sr_atad5
_p53,sr_atad5