Table 14.
Correlation between the variables analyzed and BFE.
| Pharmacophoric Characteristics | Pharmacokinetic Properties | Calculated pICT50 | ||||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|
| Molecule | A | GF | SF | Hyd | HIA% | PPB% | BBB | Eq1 | Eq2 | Eq3 | Eq4 | BFE |
| Caffeine | 24 | 9 | 9 | 0 | 93.82 | 14.07 | 0.33 | 0.58 | 0.73 | 0.44 | 0.63 | -5.14 |
| Molecule 03 | 39 | 13 | 12 | 6 | 88.13 | 75.91 | 1.60 | 1.37 | 1.44 | 1.44 | 1.52 | -5.90 |
| ZINC08992920 | 37 | 14 | 14 | 6 | 97.53 | 63.15 | 0.80 | 1.57 | 1.65 | 1.20 | 1.25 | -7.13 |
| ZINC08706191 | 37 | 14 | 14 | 6 | 97.53 | 64.25 | 0.65 | 1.57 | 1.65 | 1.20 | 1.25 | -7.41 |
| CoBFE | -0.70 | -0.89 | -0.96 | -0.79 | -0.66 | -0.64 | -0.02 | -0.89 | -0.90 | -0.61 | -0.54 | |
A = number of atoms; GF = General Characteristics; SF = Spatial Characteristics; Ar = Aromatic; Hyd = Hydrophobic; HIA% = Human Intestinal Absorption; PPB = Plasma Protein Binding; BBB = Blood Brain Barrier.