Table 6.
The Lipinski parameters and topological polar surface area (TPSA) of target compounds.
| Compd | Mol. Wt | miLogP | n-ON | n-OHNH | RO5 Violations | TPSA (Å2) |
|---|---|---|---|---|---|---|
| Rule | ≤500 | ≤5 | ≤10 | ≤5 | ≤1 | ≤140 |
| 2 a | 375.34 | 3.10 | 8 | 2 | 0 | 135.08 |
| 2 b | 320.30 | 2.40 | 6 | 2 | 0 | 102.40 |
| 3 a | 393.36 | 2.05 | 9 | 4 | 0 | 154.39 |
| 3 b | 338.32 | 1.35 | 7 | 4 | 0 | 121.70 |
| 4 a | 430.42 | 3.58 | 9 | 0 | 0 | 124.66 |
| 4 b | 375.38 | 2.88 | 7 | 0 | 0 | 91.98 |
| 5 a | 463.45 | 5.16 | 8 | 0 | 1 | 121.42 |
| 5 b | 408.41 | 4.45 | 6 | 0 | 0 | 88.74 |
| 5 c | 553.53 | 4.79 | 11 | 0 | 2 | 149.13 |
| 5 d | 498.49 | 4.08 | 9 | 0 | 0 | 116.44 |
| 5 e | 532.34 | 6.44 | 8 | 0 | 2 | 121.42 |
| 5 f | 477.30 | 5.74 | 6 | 0 | 1 | 88.74 |
| 7 a | 430.85 | 1.76 | 9 | 4 | 0 | 156.77 |
| 7 b | 410.43 | 1.53 | 9 | 4 | 0 | 156.77 |
| 7 c | 508.92 | 2.01 | 11 | 2 | 2 | 168.56 |
| 7 d | 488.50 | 1.78 | 11 | 3 | 1 | 168.56 |
| 7 e | 513.96 | 2.89 | 10 | 3 | 1 | 155.67 |
| 7 f | 493.54 | 2.66 | 10 | 3 | 0 | 155.67 |
| 8 a | 351.77 | 3.07 | 6 | 2 | 0 | 96.61 |
| 8 b | 331.35 | 2.84 | 6 | 2 | 0 | 96.61 |
| 8 c | 367.77 | 2.59 | 7 | 3 | 0 | 116.84 |
| 8 d | 347.35 | 2.36 | 7 | 3 | 0 | 116.84 |
| 8 e | 393.80 | 2.97 | 7 | 2 | 0 | 113.68 |
| 8 f | 373.39 | 2.74 | 7 | 2 | 0 | 113.68 |
| 9 a | 526.91 | 4.90 | 10 | 2 | 1 | 159.50 |
| 9 b | 506.49 | 4.67 | 10 | 2 | 1 | 159.50 |
| 9 c | 516.36 | 5.62 | 7 | 2 | 2 | 113.68 |
| 9 d | 495.94 | 5.39 | 7 | 2 | 1 | 113.68 |
| 9 e | 511.94 | 5.00 | 8 | 2 | 2 | 122.91 |
| 9 f | 491.52 | 4.77 | 8 | 2 | 0 | 122.91 |
(n-OHNH), H-bond donors; (n-ON), H-bond acceptors; Compd, compound; Mol. Wt, molecular weight; RO5, rule of five.