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: | t297 | |
|---|---|---|
| Name: | Adenosine | |
| Description: | ||
| Labels: | ||
| CAS: | 58-61-7 | |
| InChi Code: | InChI=1S/C10H13N5O4/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(18)6(17)4(1-16)19-10/h2-4,6-7,10,16-18H,1H2,(H2,11,12,13)/t4-,6-,7-,10-/m1/s1 |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -1.73 |
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 |
| -0.996 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -1.197 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -1.837 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |