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: | t282 | |
|---|---|---|
| Name: | Trovafloxacin mesylate | |
| Description: | ||
| Labels: | ||
| CAS: | 147059-72-1 | |
| InChi Code: | InChI=1S/C20H15F3N4O3/c21-8-1-2-15(13(22)3-8)27-7-12(20(29)30)17(28)9-4-14(23)19(25-18(9)27)26-5-10-11(6-26)16(10)24/h1-4,7,10-11,16H,5-6,24H2,(H,29,30)/t10-,11+,16+ |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.48 |
experimental value |
| -3.654 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.497 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.093 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |