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:t272
Name:4-methoxypteridine
Description:
Labels:
CAS:30564-38-6
InChi Code:InChI=1S/C7H6N4O/c1-12-7-5-6(10-4-11-7)9-3-2-8-5/h2-4H,1H3

Properties

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

ValueSource or prediction
-1.11

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

-1.733

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

-1.197

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

-1.817

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