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: | t36 | |
|---|---|---|
| Name: | Lidocaine | |
| Description: | ||
| Labels: | ||
| CAS: | 137-58-6 | |
| InChi Code: | InChI=1S/C14H22N2O/c1-5-16(6-2)10-13(17)15-14-11(3)8-7-9-12(14)4/h7-9H,5-6,10H2,1-4H3,(H,15,17) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.87 |
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 |
| -2.817 |
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 |
|---|---|
| -1.87 |
experimental value |
| -3.09 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.681 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.863 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |