Table 2. Predicted Pharmacokinetic (ADMET) Properties of the Synthesized Phenylhydrazono Phenoxyquinoline Derivatives (5a–5x).
| compound | absorption | distribution |
metabolism |
excretion | toxicity |
|||||||||
|---|---|---|---|---|---|---|---|---|---|---|---|---|---|---|
| intestinal absorption (human) | VDs (human) | BBB permeability | CNS permeability | substrate |
inhibitors |
total clearance | AMES toxicity | hepatotoxicity | ||||||
| CYP |
||||||||||||||
| 2D6 | 3A4 | 1A2 | 2C19 | 2C9 | 2D6 | 3A4 | ||||||||
| numeric (% absorbed) | numeric (log L kg–1) | numeric (log BB) | numeric (log PS) | categorical (yes/no) | numeric (log mL min–1 kg–1) | categorical (Yes/No) | ||||||||
| 5a | 91.67 | –0.32 | –0.69 | –1.74 | no | yes | yes | yes | yes | no | yes | 0.38 | yes | yes |
| 5b | 89.08 | –0.45 | –0.38 | –1.68 | no | yes | yes | yes | yes | no | yes | 0.39 | yes | yes |
| 5c | 89.57 | –0.43 | –0.37 | –1.68 | no | yes | yes | yes | yes | no | yes | 0.36 | yes | yes |
| 5d | 89.37 | –0.38 | –0.34 | –1.60 | no | yes | yes | yes | yes | no | yes | 0.38 | yes | yes |
| 5e | 87.62 | –0.45 | –0.55 | –1.64 | no | yes | yes | yes | yes | no | yes | 0.37 | yes | yes |
| 5f | 87.93 | –0.41 | –0.53 | –1.65 | no | yes | yes | yes | yes | no | yes | 0.25 | yes | yes |
| 5g | 88.11 | –0.42 | –0.54 | –1.64 | no | yes | yes | yes | yes | no | yes | 0.18 | yes | yes |
| 5h | 86.45 | –0.38 | –0.69 | –1.52 | no | yes | yes | yes | yes | no | yes | 0.30 | yes | yes |
| 5i | 88.04 | –0.41 | –0.55 | –1.61 | no | yes | yes | yes | yes | no | yes | 0.16 | yes | yes |
| 5j | 89.42 | –0.73 | –0.64 | –1.39 | no | yes | yes | yes | yes | no | no | 0.31 | yes | yes |
| 5k | 89.39 | –0.42 | –0.36 | –1.69 | no | yes | yes | yes | yes | no | yes | 0.38 | yes | yes |
| 5L | 100.00 | –0.68 | –0.79 | –2.15 | no | yes | no | yes | yes | no | yes | 0.27 | no | yes |
| 5m | 90.88 | –0.08 | 0.47 | –1.21 | no | yes | yes | yes | yes | no | yes | 0.15 | yes | yes |
| 5n | 90.68 | –0.03 | 0.48 | –1.19 | no | yes | yes | yes | yes | no | yes | 0.11 | yes | yes |
| 5o | 90.55 | –0.02 | 0.32 | –0.82 | no | yes | yes | yes | yes | no | yes | 0.08 | no | yes |
| 5p | 90.48 | 0.03 | 0.50 | –1.18 | no | yes | yes | yes | yes | no | yes | 0.05 | yes | yes |
| 5q | 89.22 | –0.02 | 0.47 | –1.19 | no | yes | yes | yes | yes | no | yes | 0.21 | yes | yes |
| 5r | 89.22 | –0.02 | 0.47 | –1.19 | no | yes | yes | yes | yes | no | yes | 0.08 | yes | yes |
| 5s | 89.09 | –0.02 | 0.31 | –0.82 | no | yes | yes | yes | yes | no | yes | 0.10 | yes | yes |
| 5t | 87.56 | 0.04 | 0.47 | –1.18 | no | yes | yes | yes | yes | no | yes | 0.13 | yes | yes |
| 5u | 89.16 | 0.00 | 0.47 | –1.19 | no | yes | yes | yes | yes | no | yes | –0.01 | yes | yes |
| 5v | 88.63 | –0.50 | 0.38 | –0.93 | no | yes | yes | yes | yes | no | no | 0.03 | yes | yes |
| 5w | 90.68 | –0.03 | 0.48 | –1.19 | no | yes | yes | yes | yes | no | yes | 0.04 | no | yes |
| 5x | 90.45 | –0.23 | 0.37 | –1.82 | no | yes | yes | yes | yes | no | yes | 0.41 | no | yes |