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:t261
Name:Cocaine
Description:
Labels:
CAS:50-36-2
InChi Code:InChI=1S/C17H21NO4/c1-18-12-8-9-13(18)15(17(20)21-2)14(10-12)22-16(19)11-6-4-3-5-7-11/h3-7,12-15H,8-10H2,1-2H3/t12-,13+,14-,15+/m0/s1

Properties

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

ValueSource or prediction
-2.25

experimental value

-2.873

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

-2.53

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

-2.714

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