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:v3
Name:Alclofenac
Description:
Labels:
CAS:
InChi Code:InChI=1S/C11H11ClO3/c1-2-5-15-10-4-3-8(6-9(10)12)7-11(13)14/h2-4,6H,1,5,7H2,(H,13,14)

Properties

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

ValueSource or prediction
-3.13

experimental value

-3.282

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

-3.488

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