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)]
| Value | Source 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. https://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) |