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:t231
Name:6-chloropteridine
Description:
Labels:
CAS:1125-82-2
InChi Code:InChI=1S/C6H3ClN4/c7-5-2-9-6-4(11-5)1-8-3-10-6/h1-3H

Properties

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

ValueSource or prediction
-1.12

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. https://doi.org/https://doi.org/10.1021/ci049909h

-2.127

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

-1.643

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

-2.084

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