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: | t18 | |
|---|---|---|
| Name: | Mefenamic Acid | |
| Description: | ||
| Labels: | ||
| CAS: | 61-68-7 | |
| InChi Code: | InChI=1S/C15H15NO2/c1-10-6-5-9-13(11(10)2)16-14-8-4-3-7-12(14)15(17)18/h3-9,16H,1-2H3,(H,17,18) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.54 |
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 |
| -4.261 |
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 |
|---|---|
| -6.64 |
experimental value |
| -4.359 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.344 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.321 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |