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: | t9 | |
|---|---|---|
| Name: | Carprofen | |
| Description: | ||
| Labels: | ||
| CAS: | 53716-49-7 | |
| InChi Code: | InChI=1/C15H12ClNO2/c1-8(15(18)19)9-2-4-11-12-7-10(16)3-5-13(12)17-14(11)6-9/h2-8,17H,1H3,(H,18,19) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.7 |
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 |
| -5.064 |
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 |
|---|---|
| -4.7 |
experimental value |
| -4.776 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.986 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.942 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |