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:t140
Name:disopyramide
Description:
Labels:
CAS:3737-09-5
InChi Code:InChI=1/C21H29N3O/c1-16(2)24(17(3)4)15-13-21(20(22)25,18-10-6-5-7-11-18)19-12-8-9-14-23-19/h5-12,14,16-17H,13,15H2,1-4H3,(H2,22,25)

Properties

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

ValueSource or prediction
-2.4

experimental value

-4.198

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

-3.437

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

-3.842

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