10967/257 - QDB Compounds

QsarDB Repository

Oja, M.; Sild, S.; Piir, G.; Maran, U. Intrinsic aqueous solubility: mechanistically transparent data-driven modeling of drug substances. Pharmaceutics 2022, 14, 2248.

Compound

ID:v56
Name:Indoprofen
Description:
Labels:
CAS:
InChi Code:InChI=1/C17H15NO3/c1-11(17(20)21)12-6-8-14(9-7-12)18-10-13-4-2-3-5-15(13)16(18)19/h2-9,11H,10H2,1H3,(H,20,21)

Properties

logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]

ValueSource or prediction
-4.82

experimental value

-3.894

M2: Model with RDKit descriptors from training set 2 (Validation set)

-3.526

M3: Model with PaDEL and XLOGS descriptors from training set 2 (Validation set)