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: | t7 | |
|---|---|---|
| Name: | Ketoprofen | |
| Description: | ||
| Labels: | ||
| CAS: | 22071-15-4 | |
| InChi Code: | InChI=1/C16H14O3/c1-11(16(18)19)13-8-5-9-14(10-13)15(17)12-6-3-2-4-7-12/h2-11H,1H3,(H,18,19) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.23 |
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 |
| -3.75 |
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 |
|---|---|
| -3.43 |
experimental value |
| -3.9 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.811 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.82 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |