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: | t6 | |
|---|---|---|
| Name: | Cephalothin | |
| Description: | ||
| Labels: | ||
| CAS: | 153-61-7 | |
| InChi Code: | InChI=1S/C16H16N2O6S2/c1-8(19)24-6-9-7-26-15-12(14(21)18(15)13(9)16(22)23)17-11(20)5-10-3-2-4-25-10/h2-4,12,15H,5-7H2,1H3,(H,17,20)(H,22,23)/t12-,15-/m1/s1 |
Properties
logS0: Intrinsic aqueous solubility from single source [log(mol/L)]
| Value | Source or prediction |
|---|---|
| -2.94 |
Avdeef, A. Multi-lab intrinsic solubility measurement reproducibility in CheqSol and shake-flask methods. ADMET DMPK 2019, 7, 210–219. https://doi.org/http://doi.org/10.5599/admet.698 |
| -2.883 |
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 |
|---|---|
| -2.94 |
experimental value |
| -2.74 |
M2: Model with RDKit descriptors from training set 2 (Training set) |
| -2.15 |
M3: Model with PaDEL and XLOGS descriptors from training set 2 (Training set) |
| -2.591 |
M_cons: Consensus model (average of predictions from M1, M2 and M3) (Training set) |