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: | t206 | |
|---|---|---|
| Name: | SB209670 | |
| Description: | ||
| Labels: | ||
| CAS: | ||
| InChi Code: | InChI=1/C29H28O9/c1-3-10-35-18-6-7-19-21(12-18)27(20-8-5-17(34-2)13-23(20)36-14-25(30)31)28(29(32)33)26(19)16-4-9-22-24(11-16)38-15-37-22/h4-9,11-13,26-28H,3,10,14-15H2,1-2H3,(H,30,31)(H,32,33) |
Properties
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -6.77 |
experimental value |
| -6.318 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -6.172 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -6.188 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |