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:t68
Name:Hydroflumethiazide
Description:
Labels:
CAS:135-09-1
InChi Code:InChI=1S/C8H8F3N3O4S2/c9-8(10,11)4-1-5-7(2-6(4)19(12,15)16)20(17,18)14-3-13-5/h1-2,13-14H,3H2,(H2,12,15,16)

Properties

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

ValueSource or prediction
-2.97

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

-3.763

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

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

ValueSource or prediction
-2.97

experimental value

-2.338

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

-3.371

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

-3.157

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