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:t90
Name:prasterone
Description:
Labels:
CAS:53-43-0
InChi Code:InChI=1S/C19H28O2/c1-18-9-7-13(20)11-12(18)3-4-14-15-5-6-17(21)19(15,2)10-8-16(14)18/h3,13-16,20H,4-11H2,1-2H3/t13-,14-,15-,16-,18-,19-/m0/s1

Properties

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

ValueSource or prediction
-4.06

Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. http://dx.doi.org/https://doi.org/10.1021/ci049909h

-4.273

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

-3.959

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

-3.845

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