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: | t44 | |
|---|---|---|
| Name: | Loperamide | |
| Description: | ||
| Labels: | ||
| CAS: | 53179-11-6 | |
| InChi Code: | InChI=1S/C29H33ClN2O2/c1-31(2)27(33)29(24-9-5-3-6-10-24,25-11-7-4-8-12-25)19-22-32-20-17-28(34,18-21-32)23-13-15-26(30)16-14-23/h3-16,34H,17-22H2,1-2H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -7.1 |
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 |
| -5.531 |
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 |
|---|---|
| -7.07 |
experimental value |
| -5.407 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.733 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -5.224 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |