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:t287
Name:2-amino-5-bromobenzoic acid
Description:
Labels:
CAS:5794-88-7
InChi Code:InChI=1S/C7H6BrNO2/c8-4-1-2-6(9)5(3-4)7(10)11/h1-3H,9H2,(H,10,11)

Properties

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

ValueSource or prediction
-3.07

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

-2.88

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

-3.034

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

-2.661

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