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: | t245 | |
|---|---|---|
| Name: | Pentoxifylline | |
| Description: | ||
| Labels: | ||
| CAS: | 6493-05-6 | |
| InChi Code: | InChI=1S/C13H18N4O3/c1-9(18)6-4-5-7-17-12(19)10-11(14-8-15(10)2)16(3)13(17)20/h8H,4-7H2,1-3H3 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -0.56 |
Boobier, S.; Osbourn, A.; Mitchell, J. B. O. Can human experts predict solubility better than computers?. J. Cheminform. 2017, 9, 63. http://dx.doi.org/https://doi.org/10.1186/s13321-017-0250-y |
| -1.834 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.51 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.969 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |