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  • Week 2 Modlue 2 Model Informed Drug Development: Drug Likeness Properties (Swiss Adme)

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    This document provides information about drug properties and toxicity prediction for several molecules. It lists metrics like molecular weight, hydrogen bond donors and acceptors, logP, water solubility, Caco-2 permeability, and predictions for factors like Pgp substrate and CYP enzyme inhibition. These metrics and predictions help evaluate molecules for drug development based on properties like absorption, distribution, metabolism, excretion, and toxicity.

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    Sample worksheet to compare preADME properties using insilico free ADME prediction

    Original Title

    PreADME Work Sheet

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    This document provides information about drug properties and toxicity prediction for several molecules. It lists metrics like molecular weight, hydrogen bond donors and acceptors, logP, water solubility, Caco-2 permeability, and predictions for factors like Pgp substrate and CYP enzyme inhibition. These metrics and predictions help evaluate molecules for drug development based on properties like absorption, distribution, metabolism, excretion, and toxicity.

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    © All Rights Reserved
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    27 views2 pages

    Week 2 Modlue 2 Model Informed Drug Development: Drug Likeness Properties (Swiss Adme)

    Uploaded by

    vvb
    This document provides information about drug properties and toxicity prediction for several molecules. It lists metrics like molecular weight, hydrogen bond donors and acceptors, logP, water solubility, Caco-2 permeability, and predictions for factors like Pgp substrate and CYP enzyme inhibition. These metrics and predictions help evaluate molecules for drug development based on properties like absorption, distribution, metabolism, excretion, and toxicity.

    Copyright:

    © All Rights Reserved
    Download as XLSX, PDF, TXT or read online from Scribd
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    of 2

    KUMARAGURU COLLEGE OF TECHNOLOGY

    WEEK 2 MODLUE 2 MODEL INFORM

    NAME OF MOLECULE 1 2
    PUBCHEM ID
    CANONICAL SMILES FORMAT
    STRUCTURE

    DRUG LIKENESS Properties (SWISS ADME) logP <= 5, molecular weight <= 500, number of hydrogen
    Molecular polar surface area (PSA) is a very useful parame
    defined as a sum of surfaces of polar atoms (usually oxygen
    has been shown to correlate very well with the human inte
    barrier penetration.

    TPSA
    MW
    H-bond acceptors (HBA)
    (HBD)
    Log P

    ADME PROPERTIES
    Water Solubility
    Caco2 Permeability
    Inteatinal Absorption (HIA)20%<HIA<70%
    Skin permeability
    BBB permeant
    Pgp substrate
    CYP1A2 inhibitor
    CYP2C19 inhibitor
    CYP2C9 inhibitor
    CYP2D6 inhibitor
    CYP3A4 inhibitor
    Bioavailability
    Plasma Protein Binding (PPB<90%)

    TOXICITY PREDICTION
    AMES
    HERG
    CARCINO MOUSE
    CARCINO RAT
    NOLOGY

    MODEL INFORMED DRUG DEVELOPMENT

    3 4 5

    <= 500, number of hydrogen bond acceptors <= 10, and number of hydrogen bond donors <= 5;
    (PSA) is a very useful parameter for prediction of drug transport properties. Polar surface area is
    of polar atoms (usually oxygens, nitrogens and attached hydrogens) in a molecule. This parameter
    very well with the human intestinal absorption, Caco-2 monolayers permeability, and blood-brain

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