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: | t242 | |
|---|---|---|
| Name: | danofloxacin | |
| Description: | ||
| Labels: | ||
| CAS: | 112398-08-0 | |
| InChi Code: | InChI=1S/C19H20FN3O3/c1-21-7-12-4-11(21)8-22(12)17-6-16-13(5-15(17)20)18(24)14(19(25)26)9-23(16)10-2-3-10/h5-6,9-12H,2-4,7-8H2,1H3,(H,25,26)/t11-,12-/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.9 |
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 |
| -3.207 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.974 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.232 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |