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: | t13 | |
|---|---|---|
| Name: | Fluvastatin | |
| Description: | ||
| Labels: | ||
| CAS: | 93957-54-1 | |
| InChi Code: | InChI=1S/C24H26FNO4/c1-15(2)26-21-6-4-3-5-20(21)24(16-7-9-17(25)10-8-16)22(26)12-11-18(27)13-19(28)14-23(29)30/h3-12,15,18-19,27-28H,13-14H2,1-2H3,(H,29,30)/b12-11+/t18-,19-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.87 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. https://doi.org/http://doi.org/10.5599/admet.698 |
| -5.326 |
M1: Model with Dragon descriptors from training set 1 (Training set) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.83 |
experimental value |
| -5.664 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.516 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.502 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |