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: | t49 | |
|---|---|---|
| Name: | Orphenadrine | |
| Description: | ||
| Labels: | ||
| CAS: | 83-98-7 | |
| InChi Code: | InChI=1/C18H23NO/c1-15-9-7-8-12-17(15)18(20-14-13-19(2)3)16-10-5-4-6-11-16/h4-12,18H,13-14H2,1-3H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.17 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. http://dx.doi.org/http://doi.org/10.5599/admet.698 |
| -3.861 |
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 |
|---|---|
| -3.71 |
experimental value |
| -3.676 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.453 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.663 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |