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: | t45 | |
|---|---|---|
| Name: | Chlorpheniramine | |
| Description: | ||
| Labels: | ||
| CAS: | 132-22-9 | |
| InChi Code: | InChI=1/C16H19ClN2/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13/h3-9,11,15H,10,12H2,1-2H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.6 |
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 |
| -3.703 |
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 |
|---|---|
| -2.65 |
experimental value |
| -3.87 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.296 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.623 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |