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: | t276 | |
|---|---|---|
| Name: | Thiamphenicol | |
| Description: | ||
| Labels: | ||
| CAS: | 15318-45-3 | |
| InChi Code: | InChI=1S/C12H15Cl2NO5S/c1-21(19,20)8-4-2-7(3-5-8)10(17)9(6-16)15-12(18)11(13)14/h2-5,9-11,16-17H,6H2,1H3,(H,15,18)/t9-,10-/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.15 |
Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. https://doi.org/https://doi.org/10.1186/s13321-017-0250-y |
| -2.426 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.953 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.803 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |