Table 5.
Some physicochemical parameters of the compounds 2a–2n and reference drugs used in prediction of ADME profiles.
| Compound | MW | logP | TPSA | HBA | HBD | MV | Vio | BBB |
|---|---|---|---|---|---|---|---|---|
| 2a | 293.41 | 6.10 | 27.63 | 1 | 1 | 293.65 | 1 | + |
| 2b | 294.40 | 4.76 | 105.11 | 2 | 1 | 289.61 | 0 | + |
| 2c | 356.47 | 6.46 | 30.87 | 1 | 1 | 344.46 | 1 | + |
| 2d | 386.50 | 6.51 | 40.10 | 2 | 1 | 370.00 | 1 | + |
| 2e | 318.38 | 6.57 | 42.86 | 3 | 1 | 297.05 | 1 | + |
| 2f | 334.44 | 6.79 | 33.62 | 3 | 1 | 306.20 | 1 | + |
| 2g | 306.34 | 6.68 | 33.62 | 2 | 1 | 276.44 | 1 | + |
| 2h | 322.41 | 6.89 | 24.39 | 1 | 1 | 285.58 | 1 | + |
| 2i | 262.32 | 4.09 | 42.22 | 2 | 1 | 243.73 | 0 | + |
| 2j | 263.30 | 3.56 | 55.11 | 3 | 1 | 239.58 | 0 | + |
| 2k | 338.86 | 7.41 | 24.39 | 2 | 1 | 294.19 | 1 | + |
| 2l | 369.51 | 7.44 | 27.63 | 3 | 1 | 365.30 | 1 | + |
| 2m | 351.50 | 4.79 | 34.10 | 5 | 1 | 352.56 | 0 | + |
| 2n | 365.52 | 5.06 | 34.10 | 5 | 1 | 369.36 | 1 | + |
| Moclobemide | 268.74 | 1.69 | 41.57 | 4 | 1 | 240.70 | 0 | + |
| Selegiline | 187.29 | 2.64 | 3.24 | 1 | 0 | 202.64 | 0 | + |
MW: Molecular weight, logP: Octanol/water partition coefficient, TPSA: Topological polar surface area, HBA: Number of hydrogen acceptors, HBD: Number of hydrogen donors, MV: Molecular volume, Vio: Number of violations, BBB: Blood brain barrier permeability.