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:t322
Name:5-bromo-2,4-dihydroxybenzoic acid
Description:
Labels:
CAS:7355-22-8
InChi Code:InChI=1S/C7H5BrO4/c8-4-1-3(7(11)12)5(9)2-6(4)10/h1-2,9-10H,(H,11,12)

Properties

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

ValueSource or prediction
-2.62

Llinàs, A.; Glen, R. C.; Goodman, J. M. Solubility challenge: can you predict solubilities of 32 molecules using a database of 100 reliable measurements?. J. Chem. Inf. Model. 2008, 48, 1289–1303. http://dx.doi.org/https://doi.org/10.1021/ci800058v

-2.975

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

-2.983

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

-2.779

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