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: | t62 | |
|---|---|---|
| Name: | Trimethoprim | |
| Description: | ||
| Labels: | ||
| CAS: | 738-70-5 | |
| InChi Code: | InChI=1S/C14H18N4O3/c1-19-10-5-8(6-11(20-2)12(10)21-3)4-9-7-17-14(16)18-13(9)15/h5-7H,4H2,1-3H3,(H4,15,16,17,18) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.95 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. http://dx.doi.org/http://doi.org/10.5599/admet.698 |
| -3.2 |
M1: Model with Dragon descriptors from training set 1 (Training set) |
logS0a: Intrinsic aqueous solubility from multiple sources [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.91 |
experimental value |
| -3.18 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -3.12 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.167 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |