Table 4.
Comp | % ABS | MW | Volume | Donor HB | Acceptor HB | Lipinski’s violation | QPlogPo/w |
---|---|---|---|---|---|---|---|
| |||||||
Rule | <80% is high, >25% is poor | <500 | 500.0–2,000.0 | <5 | <10 | ≤1 | −2.0 to 6.5 |
1A | 100 | 395.316 | 1,041.638 | 0 | 1 | 1 | 6.493 |
2A | 100 | 439.369 | 1,168.198 | 0 | 1.75 | 1 | 6.799 |
3A | 100 | 436.525 | 1,261.8 | 0 | 4 | 1 | 6.007 |
4A | 100 | 392.472 | 1,138.921 | 1 | 3.25 | 1 | 5.196 |
5A | 100 | 425.342 | 1,105.697 | 0 | 1.75 | 1 | 6.476 |
6A | 100 | 436.525 | 1,261.747 | 0 | 4 | 1 | 6.006 |
7A | 100 | 332.419 | 1,011.802 | 1 | 1.75 | 1 | 5.108 |
8A | 100 | 394.92 | 1,041.638 | 0 | 1 | 1 | 6.493 |
9A | 100 | 394.92 | 1,159.867 | 0 | 1.75 | 1 | 6.724 |
10A | 100 | 364.892 | 1,065.077 | 0 | 1 | 1 | 6.576 |
11A | 100 | 380.891 | 1,097.431 | 0 | 1.75 | 1 | 6.402 |
12A | 100 | 350.865 | 1,033.256 | 0 | 1 | 1 | 6.419 |
13A | 100 | 394.918 | 1,159.867 | 0 | 1.75 | 1 | 6.724 |
14A | 100 | 394.918 | 1,159.815 | 0 | 1.75 | 1 | 6.724 |
15A | 100 | 364.892 | 1,095.69 | 0 | 1 | 1 | 6.741 |
1B | 100 | 381.289 | 972.937 | 0 | 1 | 1 | 6.036 |
2B | 100 | 336.838 | 942.479 | 0 | 1 | 1 | 5.672 |
3B | 100 | 395.316 | 1,037.84 | 0 | 1 | 1 | 6.374 |
4B | 100 | 425.342 | 1,080.745 | 0 | 1.75 | 1 | 6.247 |
5B | 100 | 395.316 | 1,016.635 | 0 | 1 | 1 | 6.264 |
6B | 100 | 411.315 | 1,037.038 | 0 | 1.75 | 1 | 6.018 |
7B | 100 | 425.342 | 1,101.954 | 0 | 1.75 | 1 | 6.357 |
8B | 100 | 392.472 | 1,122.39 | 0 | 3.25 | 1 | 5.516 |
9B | 100 | 422.498 | 1,177.838 | 0 | 4 | 1 | 5.445 |
10B | 100 | 350.865 | 1,008.558 | 0 | 1 | 1 | 6.191 |
11B | 100 | 380.891 | 1,072.663 | 0 | 1.75 | 1 | 6.174 |
12B | 100 | 336.838 | 964.548 | 0 | 1 | 1 | 5.961 |
13B | 100 | 366.864 | 1,028.656 | 0 | 1.75 | 1 | 5.943 |
14B | 100 | 350.865 | 1,029.454 | 0 | 1 | 1 | 6.3 |
15B | 100 | 380.891 | 1,093.555 | 0 | 1.75 | 1 | 6.282 |
Abbreviations: ABS, absorbance; QPlogPo/w, octanol/water partition coefficients; MW, molecular weight; HB, H-bonds.