Extended Rule of Five and Prediction of Biological Activity of peptidic HIV-1-PR Inhibitors
Table 1. Values of pharmacokinetic descriptors with observed biological activity ofinhibitors
| No. |
| Descriptors |
| o(log1/C) | |||||
|
| MW | log P | HD | HA | HD+HA | Rot. Bond |
| ||
| 1 |
| 541.65 | 1.79 | 6 | 11 | 17 | 19 |
| 5.82 |
| 2 |
| 583.73 | 3.00 | 6 | 11 | 17 | 22 |
| 6.03 |
| 3 |
| 604.75 | 3.00 | 6 | 11 | 17 | 20 |
| 6.90 |
| 4 |
| 569.70 | 2.60 | 6 | 11 | 17 | 21 |
| 6.29 |
| 5 |
| 555.67 | 2.13 | 6 | 11 | 17 | 20 |
| 6.48 |
| 6 |
| 569.70 | 2.55 | 6 | 11 | 17 | 21 |
| 6.59 |
| 7 |
| 583.73 | 2.62 | 6 | 11 | 17 | 22 |
| 7.46 |
| 8 |
| 604.75 | 2.62 | 6 | 11 | 17 | 20 |
| 8.22 |
| 9 |
| 597.75 | 3.02 | 6 | 11 | 17 | 23 |
| 7.89 |
| 10 |
| 618.78 | 2.95 | 6 | 11 | 17 | 21 |
| 8.52 |
| 11 |
| 623.79 | 3.31 | 6 | 11 | 17 | 20 |
| 7.54 |
| 12 |
| 644.81 | 3.31 | 6 | 11 | 17 | 18 |
| 8.30 |
| 13 |
| 617.74 | 3.19 | 6 | 11 | 17 | 20 |
| 7.72 |
| 14 |
| 638.77 | 3.19 | 6 | 11 | 17 | 18 |
| 8.52 |
| 15a |
| 631.77 | 3.6 | 6 | 11 | 17 | 21 |
| 5.19 |
| 16a |
| 631.77 | 3.6 | 6 | 11 | 17 | 21 |
| 5.29 |
| 17 |
| 618.73 | 1.88 | 6 | 12 | 18 | 20 |
| 6.98 |
| 18 |
| 639.75 | 1.88 | 6 | 12 | 18 | 18 |
| 7.72 |
| 19 |
| 544.69 | 5.39 | 4 | 7 | 11 | 17 |
| 9.60 |
| 20 |
| 558.72 | 6.05 | 4 | 7 | 11 | 18 |
| 8.11 |
| 21 |
| 574.72 | 5.16 | 5 | 7 | 12 | 19 |
| 9.72 |
| 22 |
| 612.69 | 6.27 | 4 | 8 | 12 | 18 |
| 9.59 |
| 23 |
| 570.73 | 5.92 | 4 | 7 | 11 | 18 |
| 9.64 |
| 24 |
| 634.64 | 6.09 | 4 | 7 | 11 | 17 |
| 9.22 |
| 25 |
| 558.72 | 5.34 | 4 | 9 | 13 | 18 |
| 9.57 |
| 26a |
| 559.70 | 4.61 | 6 | 8 | 14 | 18 |
| 9.51 |
| 27a |
| 589.69 | 5.34 | 4 | 9 | 13 | 18 |
| 9.57 |
| 28 |
| 454.57 | 3.21 | 4 | 7 | 11 | 15 |
| 5.53 |
| 29a |
| 560.69 | 5.1 | 5 | 8 | 13 | 18 |
| 9.8 |
| 30 |
| 494.63 | 4.35 | 2 | 7 | 9 | 17 |
| 7.56 |
| 31a |
| 670.59 | 6.65 | 2 | 7 | 9 | 17 |
| 9.14 |
| 32 |
| 572.70 | 4.46 | 2 | 8 | 10 | 18 |
| 8.27 |
| 33 |
| 545.68 | 4.08 | 2 | 7 | 9 | 17 |
| 9.28 |
| 34 |
| 576.75 | 5.18 | 2 | 7 | 9 | 18 |
| 9.60 |
| 35 |
| 600.80 | 7.02 | 2 | 7 | 9 | 21 |
| 9.77 |
| 36 |
| 502.65 | 5.71 | 3 | 6 | 9 | 17 |
| 6.94 |
| 37 |
| 494.63 | 4.24 | 3 | 7 | 10 | 17 |
| 8.02 |
| 38 |
| 528.69 | 6.16 | 3 | 6 | 9 | 16 |
| 7.47 |
| 39a |
| 546.71 | 5.59 | 4 | 7 | 11 | 20 |
| 6.16 |
| 40 |
| 512.65 | 4.88 | 4 | 8 | 12 | 21 |
| 6.79 |
| 41a |
| 586.73 | 5.66 | 3 | 8 | 11 | 18 |
| 7.18 |
| 42a |
| 558.72 | 5.47 | 4 | 7 | 11 | 18 |
| 6.67 |
| 43 |
| 510.67 | 4.75 | 4 | 7 | 12 | 17 |
| 6.91 |
| 44 |
| 558.72 | 5.78 | 4 | 7 | 12 | 17 |
| 9.16 |
| 45a |
| 560.69 | 4.98 | 4 | 8 | 12 | 17 |
| 9.75 |
| 46 |
| 560.69 | 4.98 | 4 | 8 | 12 | 17 |
| 7.39 |
| 47a |
| 508.70 | 5.83 | 3 | 6 | 9 | 17 |
| 4.52 |
| 48 |
| 528.69 | 6.01 | 3 | 6 | 9 | 16 |
| 6.89 |
| 49 |
| 522.73 | 6.24 | 3 | 6 | 9 | 18 |
| 6.84 |
| 50a |
| 560.69 | 4.76 | 5 | 8 | 13 | 18 |
| 10.00 |
| 51 |
| 532.68 | 5.34 | 4 | 7 | 11 | 19 |
| 7.41 |
a Data points not included in deriving regression equation