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: | t54 | |
|---|---|---|
| Name: | Tolmetin | |
| Description: | ||
| Labels: | ||
| CAS: | 26171-23-3 | |
| InChi Code: | InChI=1S/C15H15NO3/c1-10-3-5-11(6-4-10)15(19)13-8-7-12(16(13)2)9-14(17)18/h3-8H,9H2,1-2H3,(H,17,18) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.11 |
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 |
| -3.867 |
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 |
|---|---|
| -4.09 |
experimental value |
| -3.205 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.875 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.316 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |