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: | t323 | |
|---|---|---|
| Name: | naphthoic acid | |
| Description: | ||
| Labels: | ||
| CAS: | 86-55-5 | |
| InChi Code: | InChI=1S/C11H8O2/c12-11(13)10-7-3-5-8-4-1-2-6-9(8)10/h1-7H,(H,12,13) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.77 |
Hopfinger, A. J.; Esposito, E. X.; Llinàs, A. a. G., R. C.; Goodman, J. M. Findings of the challenge to predict aqueous solubility. J. Chem. Inf. Model. 2009, 49, 1–5. http://dx.doi.org/https://doi.org/10.1021/ci800436c |
| -3.134 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.63 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.316 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |