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: | t292 | |
|---|---|---|
| Name: | Dapsone | |
| Description: | ||
| Labels: | ||
| CAS: | 80-08-0 | |
| InChi Code: | InChI=1S/C12H12N2O2S/c13-9-1-5-11(6-2-9)17(15,16)12-7-3-10(14)4-8-12/h1-8H,13-14H2 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.09 |
Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. https://doi.org/https://doi.org/10.1186/s13321-017-0250-y |
| -3.221 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.569 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.421 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |