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: | t294 | |
|---|---|---|
| Name: | Sulfanilamide | |
| Description: | ||
| Labels: | ||
| CAS: | 63-74-1 | |
| InChi Code: | InChI=1S/C6H8N2O2S/c7-5-1-3-6(4-2-5)11(8,9)10/h1-4H,7H2,(H2,8,9,10) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.36 |
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 |
| -1.72 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.15 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.161 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |