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: | t24 | |
|---|---|---|
| Name: | Sulfamerazine | |
| Description: | ||
| Labels: | ||
| CAS: | 127-79-7 | |
| InChi Code: | InChI=1S/C11H12N4O2S/c1-8-6-7-13-11(14-8)15-18(16,17)10-4-2-9(12)3-5-10/h2-7H,12H2,1H3,(H,13,14,15) |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -3.12 |
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 |
| -3.349 |
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 |
|---|---|
| -3.12 |
experimental value |
| -2.979 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.883 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -3.07 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |