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: | t125 | |
|---|---|---|
| Name: | triamcinolone diacetate | |
| Description: | ||
| Labels: | ||
| CAS: | 67-78-7 | |
| InChi Code: | InChI=1S/C25H31FO8/c1-13(27)33-12-20(31)25(32)21(34-14(2)28)10-18-17-6-5-15-9-16(29)7-8-22(15,3)24(17,26)19(30)11-23(18,25)4/h7-9,17-19,21,30,32H,5-6,10-12H2,1-4H3/t17-,18-,19-,21+,22-,23-,24-,25+/m0/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -4.13 |
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 |
| -3.969 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.893 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.429 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |