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: | t30 | |
|---|---|---|
| Name: | Acebutolol | |
| Description: | ||
| Labels: | ||
| CAS: | 37517-30-9 | |
| InChi Code: | InChI=1/C18H28N2O4/c1-5-6-18(23)20-14-7-8-17(16(9-14)13(4)21)24-11-15(22)10-19-12(2)3/h7-9,12,15,19,22H,5-6,10-11H2,1-4H3,(H,20,23) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.68 |
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 |
| -2.642 |
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 |
|---|---|
| -2.59 |
experimental value |
| -3.825 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.786 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.084 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |