Compound/sample | Mol. Wt | TPSA | No. of rotatable bonds | DonorHB | AccptHB | QPlogPo/w | QPlogBB | QPPMDCK | QPPCaco |
---|---|---|---|---|---|---|---|---|---|
5a | 385.44 | 99.69 | 9 | 4 | 7 | 2.43 | 0.234 | 2234.34 | 3124.44 |
5b | 417.44 | 140.14 | 9 | 6 | 9 | 1.65 | 0.245 | 3345.35 | 2567.54 |
7 | 395.47 | 79.46 | 10 | 3 | 6 | 3.55 | 0.755 | 2575.35 | 3211.08 |
9a | 356.37 | 96.89 | 8 | 3 | 7 | 2.79 | 0.145 | 3566.34 | 4237.75 |
9b | 372.44 | 76.66 | 8 | 2 | 6 | 2.49 | 0.467 | 523.133 | 345.723 |
11 | 341.36 | 89.56 | 8 | 2 | 7 | 1.14 | 0.543 | 346.234 | 978.233 |
13a | 314.33 | 65.00 | 7 | 1 | 5 | 3.56 | 1.245 | 393.234 | 967.654 |
13b | 284.31 | 55.77 | 6 | 4 | 1 | 3.74 | 1.456 | 267.912 | 745.234 |
13c | 284.31 | 55.77 | 6 | 1 | 4 | 4.24 | 0.387 | 2724.23 | 4120.67 |
13d | 300.37 | 35.54 | 6 | 0 | 3 | 4.06 | 0.233 | 4452.45 | 3243.34 |
16 | 340.37 | 65.00 | 8 | 1 | 5 | 3.38 | 0.234 | 1234.23 | 2345.07 |
17 | 294.34 | 35.54 | 7 | 0 | 3 | 4.04 | 0.532 | 2233.12 | 3886.12 |