Table 5.
The physicochemical data related to the absorption and biomembrane permeability of inhibitors
| Compounds | ClogP | TPSA | ClogD (pH=7.4) | Hb-A | Hb-D | MW | RB |
|---|---|---|---|---|---|---|---|
| 1 | -7.000 | 217.968 | -5.42 | 10 | 10 | 318.338 | 9 |
| 2 | -6.267 | 203.972 | -6.57 | 10 | 9 | 330.349 | 7 |
| 3 | -6.172 | 203.972 | -6.4 | 10 | 9 | 330.349 | 7 |
| 4 | -5.787 | 157.803 | -5.88 | 7 | 8 | 247.303 | 8 |
| 5 | -3.270 | 157.803 | -4.07 | 6 | 8 | 323.401 | 8 |
| 6 | -1.329 | 88.992 | -5.16 | 4 | 6 | 235.331 | 5 |
| 7 | 1.364 | 74.996 | -2.82 | 4 | 5 | 325.456 | 8 |
| 16 | 2.576 | 74.996 | -1.81 | 4 | 5 | 373.928 | 8 |
| 17 | 2.576 | 74.996 | -1.72 | 4 | 5 | 373.928 | 8 |
| 24 | 2.052 | 74.996 | -2.44 | 4 | 5 | 353.509 | 9 |
| 25 | 2.195 | 74.996 | -2.38 | 4 | 5 | 371.5 | 9 |
| 26 | 2.195 | 74.996 | -2.36 | 4 | 5 | 371.5 | 9 |
| 29 | 2.885 | 74.996 | -1.49 | 4 | 5 | 387.955 | 8 |
| 30 | 3.220 | 66.207 | -0.91 | 4 | 4 | 387.955 | 8 |
| 31 | 2.838 | 66.207 | -1.81 | 4 | 4 | 385.527 | 9 |
| 32 | 3.432 | 57.418 | -1 | 4 | 3 | 399.554 | 9 |
Hb-A: sum of H-bond acceptors; Hb-D: sum of H-bond donors; MW: Molecular Weights; RB: number of freely rotating bonds. ClogP values for the inhibitors were calculated by ClogP program version 4.2 in the SYBYL 6.8 environment with a special license from BioByte Corporation.37 Log D values for the inhibitors were calculated by ACD/logD at pH 7.4.38 The topological molecular polar surface areas (TPSA) were calculated by the atom-based method of Ertl, et al.36