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: | t51 | |
|---|---|---|
| Name: | Sertraline | |
| Description: | ||
| Labels: | ||
| CAS: | 79617-96-2 | |
| InChi Code: | InChI=1S/C17H17Cl2N/c1-20-17-9-7-12(13-4-2-3-5-14(13)17)11-6-8-15(18)16(19)10-11/h2-6,8,10,12,17,20H,7,9H2,1H3/t12-,17-/m0/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.83 |
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 |
| -5.171 |
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 |
|---|---|
| -4.83 |
experimental value |
| -4.957 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -5.048 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.059 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |