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:t256
Name:clozapine
Description:
Labels:
CAS:5786-21-0
InChi Code:InChI=1S/C18H19ClN4/c1-22-8-10-23(11-9-22)18-14-4-2-3-5-15(14)20-16-7-6-13(19)12-17(16)21-18/h2-7,12,20H,8-11H2,1H3

Properties

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

ValueSource or prediction
-3.24

experimental value

-4.033

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

-3.518

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

-4.03

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