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:t31
Name:Phenylbutazone
Description:
Labels:
CAS:50-33-9
InChi Code:InChI=1S/C19H20N2O2/c1-2-3-14-17-18(22)20(15-10-6-4-7-11-15)21(19(17)23)16-12-8-5-9-13-16/h4-13,17H,2-3,14H2,1H3

Properties

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

ValueSource or prediction
-4.39

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

-4.223

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

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

ValueSource or prediction
-4.39

experimental value

-4.25

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

-4.33

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

-4.268

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