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:v113
Name:Diphenhydramine
Description:
Labels:
CAS:
InChi Code:InChI=1S/C17H21NO/c1-18(2)13-14-19-17(15-9-5-3-6-10-15)16-11-7-4-8-12-16/h3-12,17H,13-14H2,1-2H3

Properties

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

ValueSource or prediction
-2.95

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

-3.33

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

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

ValueSource or prediction
-3.08

experimental value

-3.414

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

-3.115

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