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: | t169 | |
|---|---|---|
| Name: | tirilazad | |
| Description: | ||
| Labels: | ||
| CAS: | 110101-66-1 | |
| InChi Code: | InChI=1/C38H52N6O2/c1-26-22-31-29-9-8-27-23-28(45)10-12-37(27,2)30(29)11-13-38(31,3)35(26)32(46)25-41-18-20-43(21-19-41)34-24-33(42-14-4-5-15-42)39-36(40-34)44-16-6-7-17-44/h10-12,23-24,26,29,31,35H,4-9,13-22,25H2,1-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -7.59 |
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 |
| -6.205 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.366 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -6.76 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |