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:t305
Name:Hydrochlorothiazide
Description:
Labels:
CAS:58-93-5
InChi Code:InChI=1S/C7H8ClN3O4S2/c8-4-1-5-7(2-6(4)16(9,12)13)17(14,15)11-3-10-5/h1-2,10-11H,3H2,(H2,9,12,13)

Properties

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

ValueSource or prediction
-2.7

experimental value

-2.028

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

-3.209

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

-2.953

M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set)