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:t277
Name:thioridazine
Description:
Labels:
CAS:50-52-2
InChi Code:InChI=1/C21H26N2S2/c1-22-13-6-5-7-16(22)12-14-23-18-8-3-4-9-20(18)25-21-11-10-17(24-2)15-19(21)23/h3-4,8-11,15-16H,5-7,12-14H2,1-2H3

Properties

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

ValueSource or prediction
-5.36

experimental value

-5.465

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

-5.662

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

-5.664

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