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: | t19 | |
|---|---|---|
| Name: | Paliperidone | |
| Description: | ||
| Labels: | ||
| CAS: | 144598-75-4 | |
| InChi Code: | InChI=1S/C23H27FN4O3/c1-14-17(23(30)28-9-2-3-19(29)22(28)25-14)8-12-27-10-6-15(7-11-27)21-18-5-4-16(24)13-20(18)31-26-21/h4-5,13,15,19,29H,2-3,6-12H2,1H3/t19-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.31 |
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 |
| -4.233 |
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 |
|---|---|
| -4.435 |
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 |
| -4.378 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.406 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.006 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |