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: | t208 | |
|---|---|---|
| Name: | Celiprolol | |
| Description: | ||
| Labels: | ||
| CAS: | 56980-93-9 | |
| InChi Code: | InChI=1/C20H33N3O4/c1-7-23(8-2)19(26)22-15-9-10-18(17(11-15)14(3)24)27-13-16(25)12-21-20(4,5)6/h9-11,16,21,25H,7-8,12-13H2,1-6H3,(H,22,26) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.9 |
Bergström, C. A. S.; Luthman, K.; Artursson, P. Accuracy of calculated pH-dependent aqueous drug solubility. Eur. J. Pharm. Sci. 2004, 22, 387–398. https://doi.org/10.1016/j.ejps.2004.04.006 |
| -4.324 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.794 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.335 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |