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: | t332 | |
|---|---|---|
| Name: | Chloramphenicol | |
| Description: | ||
| Labels: | ||
| CAS: | 56-75-7 | |
| InChi Code: | InChI=1S/C11H12Cl2N2O5/c12-10(13)11(18)14-8(5-16)9(17)6-1-3-7(4-2-6)15(19)20/h1-4,8-10,16-17H,5H2,(H,14,18)/t8-,9-/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.11 |
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 |
| -3.004 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.935 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.831 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |