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: | t32 | |
|---|---|---|
| Name: | Bupivacaine | |
| Description: | ||
| Labels: | ||
| CAS: | 38396-39-3 | |
| InChi Code: | InChI=1/C18H28N2O/c1-4-5-12-20-13-7-6-11-16(20)18(21)19-17-14(2)9-8-10-15(17)3/h8-10,16H,4-7,11-13H2,1-3H3,(H,19,21) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.08 |
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 |
| -4.093 |
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 |
|---|---|
| -3.345 |
experimental value |
| -4.205 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.809 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.036 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |