10967/166 - QDB Compounds

QsarDB Repository

Oja, M.; Maran, U. Quantitative structure-permeability relationships at various pH values for acidic and basic drugs and drug-like compounds. SAR QSAR Environ. Res. 2015, 26, 701-719.

Compound

ID:A29
Name:Sulindac
Description:
Labels:Acid
CAS:38194-50-2
InChi Code:InChI=1S/C20H17FO3S/c1-12-17(9-13-3-6-15(7-4-13)25(2)24)16-8-5-14(21)10-19(16)18(12)11-20(22)23/h3-10H,11H2,1-2H3,(H,22,23)/b17-9-

Properties

logPeff_pH3: Logarithmic effective membrane permeability at pH 3 [log(cm/s)]

ValueSource or prediction
-5.48

experimental value

-5.15

Eq.4: QSAR model for membrane permeability of acidic compounds at pH 3 (Training set)

logPeff_pH5: Logarithmic effective membrane permeability at pH 5 [log(cm/s)]

ValueSource or prediction
-6.01

experimental value

-5.25

Eq.5: QSAR model for membrane permeability of acidic compounds at pH 5 (Training set)

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