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: | t11 | |
|---|---|---|
| Name: | Thymol | |
| Description: | ||
| Labels: | ||
| CAS: | 89-83-8 | |
| InChi Code: | InChI=1S/C10H14O/c1-7(2)9-5-4-8(3)6-10(9)11/h4-7,11H,1-3H3 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.19 |
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 |
| -2.707 |
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 |
|---|---|
| -2.19 |
experimental value |
| -3.093 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.161 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.987 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |