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:v116
Name:Fentiazac
Description:
Labels:
CAS:
InChi Code:InChI=1S/C17H12ClNO2S/c18-13-8-6-11(7-9-13)16-14(10-15(20)21)22-17(19-16)12-4-2-1-3-5-12/h1-9H,10H2,(H,20,21)

Properties

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

ValueSource or prediction
-5.84

Bergström, C. A. S.; Avdeef, A. Perspectives in solubility measurement and interpretation. ADMET DMPK 2019, 7, 88–105. http://dx.doi.org/https://doi.org/10.5599/admet.686

-5.233

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

-5.205

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