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:t63
Name:Verapamil
Description:
Labels:
CAS:52-53-9
InChi Code:InChI=1/C27H38N2O4/c1-20(2)27(19-28,22-10-12-24(31-5)26(18-22)33-7)14-8-15-29(3)16-13-21-9-11-23(30-4)25(17-21)32-6/h9-12,17-18,20H,8,13-16H2,1-7H3

Properties

logS0: Intrinsic aqueous solubility from single source [log(mol/L)]

ValueSource or prediction
-4.07

Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. http://dx.doi.org/http://doi.org/10.5599/admet.698

-6.158

M1: Model with Dragon descriptors from training set 1 (Training set)

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

ValueSource or prediction
-4.28

experimental value

-5.747

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

-5.373

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

-5.759

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