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: | t12 | |
|---|---|---|
| Name: | Ibuprofen | |
| Description: | ||
| Labels: | ||
| CAS: | 15687-27-1 | |
| InChi Code: | InChI=1/C13H18O2/c1-9(2)8-11-4-6-12(7-5-11)10(3)13(14)15/h4-7,9-10H,8H2,1-3H3,(H,14,15) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.97 |
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 |
| -3.041 |
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 |
|---|---|
| -3.62 |
experimental value |
| -3.588 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.724 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.451 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |