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:t175
Name:heptabarbital
Description:
Labels:
CAS:509-86-4
InChi Code:InChI=1S/C13H18N2O3/c1-2-13(9-7-5-3-4-6-8-9)10(16)14-12(18)15-11(13)17/h7H,2-6,8H2,1H3,(H2,14,15,16,17,18)

Properties

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

ValueSource or prediction
-2.91

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

-3.002

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

-3.059

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

-2.85

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