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  • Data Farmakokinetik - Anticancer - Kelompok 5 - 3D

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    Namira Naaziah
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    The document contains property data for 10 compounds labeled BA-1 through BA-10. It includes their molecular weights, logP values, numbers of rotatable bonds, hydrogen bond acceptors and donors, solubility values, permeability, inhibition values for various proteins and enzymes, toxicity values and more. The properties measured provide information on the compounds' physical characteristics, absorption, distribution, metabolism, and excretion to potentially aid in determining their suitability as drug candidates.

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    DATA FARMAKOKINETIK_ANTICANCER_KELOMPOK 5_3D

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    The document contains property data for 10 compounds labeled BA-1 through BA-10. It includes their molecular weights, logP values, numbers of rotatable bonds, hydrogen bond acceptors and donors, solubility values, permeability, inhibition values for various proteins and enzymes, toxicity values and more. The properties measured provide information on the compounds' physical characteristics, absorption, distribution, metabolism, and excretion to potentially aid in determining their suitability as drug candidates.

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    © All Rights Reserved
    Download as PDF, TXT or read online from Scribd
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    10 views9 pages

    Data Farmakokinetik - Anticancer - Kelompok 5 - 3D

    Uploaded by

    Namira Naaziah
    The document contains property data for 10 compounds labeled BA-1 through BA-10. It includes their molecular weights, logP values, numbers of rotatable bonds, hydrogen bond acceptors and donors, solubility values, permeability, inhibition values for various proteins and enzymes, toxicity values and more. The properties measured provide information on the compounds' physical characteristics, absorption, distribution, metabolism, and excretion to potentially aid in determining their suitability as drug candidates.

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    © All Rights Reserved
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    of 9

    Structure Descriptor

    Molecular Weight LogP Rotatable Bonds Acceptors


    BA-9 541,597 46,164 5 9
    BA-1 348,439 30,673 2 5
    BA-2 364,438 20,381 2 6
    BA-4 362,422 2,729 2 6
    BA-7 362,466 3,481 1 5
    BA-8 392,492 28,435 2 6
    BA-10 458,595 49,576 4 6
    BA-3 406,519 40,028 3 5
    BA-6 434,529 3,716 4 6
    BA-5 392,492 28,435 2 6
    Absorption
    Donors Surface Area Water solubility CaCO2 permeability Skin permeability
    0 227,074 -6,318 -0.127 -2,814
    0 148,678 -3,872 1,278 -3,464
    1 153,472 -3.68 1.26 -3,849
    1 152,782 -3.89 1,229 -3,817
    0 155,359 -4,286 1,207 -3,511
    1 166,518 -4,135 1.33 -3,777
    0 197,283 -5.46 1,034 -3,362

    1 172,883 -3,406 0.949 -2,531


    1 183,409 -3,589 0.814 -2,587

    1 166,518 -4,218 1,349 -3,732


    P-glycoprotein substrate P-glycoprotein I inhibitor P-glycoprotein II inhibitor
    NO YES YES
    YES YES NO
    YES NO NO
    NO NO NO
    NO YES NO
    NO NO NO
    YES YES YES
    NO NO NO
    NO NO NO
    NO YES NO
    Distribution
    BBB permeability CNS permeability CYP2D6 substrate CYP3A4 substrate
    -1,286 -2,727 NO YES
    -0.317 -2.82 NO YES
    -0.322 -2,894 NO YES
    -0.339 -2,877 NO YES
    -0.274 -2,825 NO YES
    -0.45 -2,905 NO YES
    -0.542 -2,777 NO YES
    -0.558 -2,915 NO YES
    -0.769 -2,964 NO YES
    -0.503 -2.93 NO YES
    Metabolism
    CYP1A2 inhibitor CYP2C19 inhibitor CYP2C9 inhibitor CYP2D6 inhibitor
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    NO NO NO NO
    Excretion
    CYP3A4 inhibitor Total Clearance Renal OCT2 substrate AMES toxicity
    YES 0.324 NO NO
    NO 1,154 NO NO
    NO 1,148 NO NO
    NO 1,054 NO NO
    NO 1,074 NO NO
    NO 1,046 NO NO
    NO 0.662 NO NO
    NO 0.677 NO NO
    NO 0.626 NO NO
    YES 1,088 NO NO
    hERG I inhibitor hERG II inhibitor Oral rate Acute Toxicity (LD50)
    NO NO 2,298
    NO NO 1,998
    NO NO 2,685
    NO NO 1,359
    NO NO 1,914
    NO NO 2,442
    NO NO 2,087
    NO NO 2,008
    NO NO 1,988
    NO NO 2,124
    Toxicity
    Oral Rate Chronic Toxicity (LOAEL) Hepatotoxicity Skin Sensitisasion
    1,725 NO NO
    1,435 NO NO
    1,409 NO NO
    2,794 NO NO
    1,692 NO NO
    2,021 NO NO
    0.503 NO NO
    1,786 NO NO
    1,711 NO NO
    1,737 NO NO
    T.Pyriformis toxicity Minnow toxicity
    0.345 -0.539
    0.547 1.26

    0.433 2,135
    0.447 1,985
    0.692 0.922
    0.477 1,408
    0.481 -0.052
    0.286 0.61
    0.287 0.752

    0.525 0.989

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