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:t92
Name:benzylimidazole
Description:
Labels:
CAS:4238-71-5
InChi Code:InChI=1S/C10H10N2/c1-2-4-10(5-3-1)8-12-7-6-11-9-12/h1-7,9H,8H2

Properties

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

ValueSource or prediction
-2.26

Llinàs, A.; Glen, R. C.; Goodman, J. M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?. J. Chem. Inf. Model. 2008, 48, 1289–1303. http://dx.doi.org/https://doi.org/10.1021/ci800058v

-2.295

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

-1.884

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

-2.101

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