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: | t141 | |
|---|---|---|
| Name: | delavirdine | |
| Description: | ||
| Labels: | ||
| CAS: | 136817-59-9 | |
| InChi Code: | InChI=1S/C22H28N6O3S/c1-15(2)24-19-5-4-8-23-21(19)27-9-11-28(12-10-27)22(29)20-14-16-13-17(26-32(3,30)31)6-7-18(16)25-20/h4-8,13-15,24-26H,9-12H2,1-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -5.74 |
Bergström, C. A. S.; Wassvik, C. M.; Norinder, U.; Luthman, K.; Artursson, P. Global and local computational models for aqueous solubility prediction of drug-like molecules. J. Chem. Inf. Comput. Sci. 2004, 44, 1477–1488. https://doi.org/https://doi.org/10.1021/ci049909h |
| -4.502 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -4.4 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -4.527 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |