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:t291
Name:4-Aminobenzoic acid
Description:
Labels:
CAS:150-13-0
InChi Code:InChI=1S/C7H7NO2/c8-6-3-1-5(2-4-6)7(9)10/h1-4H,8H2,(H,9,10)

Properties

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

ValueSource or prediction
-1.37

Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. http://dx.doi.org/https://doi.org/10.1186/s13321-017-0250-y

-2.232

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

-1.813

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

-1.89

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