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: | t326 | |
|---|---|---|
| Name: | sarafloxacin | |
| Description: | ||
| Labels: | ||
| CAS: | 98105-99-8 | |
| InChi Code: | InChI=1S/C20H17F2N3O3/c21-12-1-3-13(4-2-12)25-11-15(20(27)28)19(26)14-9-16(22)18(10-17(14)25)24-7-5-23-6-8-24/h1-4,9-11,23H,5-8H2,(H,27,28) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.13 |
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. http://dx.doi.org/https://doi.org/10.1021/ci800058v |
| -3.616 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.235 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.995 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |