Table 11.
Prediction of lipophilicity through the free web tool SwissADME *.
| Moleclues | iLOGP | XLOGP | WLOGP | MLOGP | SILICOS-IT | Consensus LogP |
|---|---|---|---|---|---|---|
| Pivot | 3.58 | 3.58 | 3.59 | 2.35 | 3.73 | 3.37 |
| MolPort-007-913-111 | 4.50 | 4.10 | 4.13 | 2.71 | 5.60 | 4.21 |
| MolPort-002-693-933 | 3.33 | 4.12 | 3.79 | 3.46 | 5.20 | 3.98 |
| MolPort-004-042-669 | 3.99 | 3.55 | 4.05 | 2.03 | 4.62 | 3.65 |
| MolPort-005-131-430 | 4.17 | 4.02 | 3.23 | 2.78 | 4.48 | 3.74 |
| MolPort-005-060-605 | 4.61 | 4.67 | 4.90 | 2.76 | 5.71 | 4.53 |
| MolPort-009-219-532 | 4.58 | 4.51 | 4.37 | 2.98 | 4.78 | 4.24 |
| MolPort-004-996-519 | 4.47 | 4.07 | 4.48 | 3.28 | 4.99 | 4.26 |
| MolPort-005-028-274 | 3.46 | 3.18 | 3.76 | 3.23 | 5.62 | 3.85 |
| MolPort-009-499-144 | 2.95 | 3.04 | 5.09 | 1.56 | 5.05 | 3.54 |
* iLOGP: physics-based method relying on free energies of solvation in n-octanol and water calculated by the Generalized-Born and solvent accessible surface area model; XLOGP: an atomistic method including corrective factors and knowledge-based library; WLOGP, implementation of a purely atomistic method based on the fragmental system of Wildman and Crippen; MLOGP: an archetype of a topological method relying on a linear relationship with 13 molecular descriptors; SILICOS-IT: a hybrid method relying on 27 fragments and 7 topological descriptors.