Comps | HBA | HBD | n-rotb | TPSA (Å2) | Log Po/w | Log s | Ro5 | HIA % | PMDCK | PSkin | PCaCo2 |
---|---|---|---|---|---|---|---|---|---|---|---|
ABZ | 4 | 2 | 6 | 52.53 | 2.80 | -3.37 | 0 | 88.19 | 16.27 | -4.14 | 49.96 |
1 | 9 | 4 | 5 | 111.65 | 4.50 | -5.08 | 2 | 90.89 | 0.04 | -2.94 | 20.74 |
2 | 14 | 8 | 7 | 183.97 | 3.17 | -3.26 | 3 | 26.05 | 0.04 | -2.02 | 19.40 |
3 | 14 | 7 | 8 | 176.73 | 3.52 | -3.74 | 3 | 43.34 | 0.04 | -2.13 | 19.55 |
4 | 17 | 10 | 9 | 232.57 | 2.07 | -1.82 | 3 | 5.64 | 0.04 | -2.71 | 19.59 |
5 | 18 | 9 | 9 | 225.34 | 2.59 | -2.26 | 3 | 10.75 | 0.04 | -2.90 | 19.71 |
6 | 13 | 7 | 6 | 166.15 | 3.78 | -3.88 | 3 | 44.72 | 0.04 | -1.10 | 20.60 |
7 | 13 | 6 | 7 | 158.92 | 4.13 | -4.19 | 2 | 63.78 | 0.04 | -2.10 | 20.74 |
8 | 17 | 9 | 10 | 251.20 | 1.61 | -2.28 | 3 | 3.24 | 0.04 | -1.19 | 19.55 |
9 | 15 | 6 | 8 | 186.12 | 3.66 | -3.90 | 2 | 29.38 | 0.04 | -1.21 | 20.47 |
10 | 15 | 7 | 11 | 264.81 | 3.05 | -4.42 | 3 | 29.20 | 0.04 | -1.20 | 20.84 |
11 | 17 | 10 | 8 | 231.23 | 1.43 | -2.23 | 3 | 5.88 | 0.04 | -3.03 | 19.37 |
12 | 15 | 8 | 7 | 193.69 | 4.06 | -4.20 | 3 | 18.69 | 0.04 | -1.44 | 20.80 |
13 | 16 | 9 | 8 | 210.80 | 2.69 | -3.44 | 3 | 7.07 | 0.04 | -1.65 | 20.70 |
14 | 8 | 2 | 6 | 95.84 | 1.74 | -1.52 | 0 | 94.14 | 0.20 | -4.07 | 39.31 |
15 | 12 | 7 | 9 | 164.18 | 1.54 | -1.88 | 3 | 23.12 | 0.04 | -2.85 | 19.53 |
16 | 12 | 7 | 10 | 164.18 | 1.07 | -1.86 | 3 | 19.76 | 0.04 | -2.88 | 19.53 |
17 | 12 | 6 | 13 | 156.81 | 3.54 | -3.06 | 3 | 50.72 | 0.04 | -2.53 | 18.28 |
18 | 22 | 13 | 13 | 302.76 | -1.11 | -0.80 | 3 | 0.05 | 0.04 | -2.53 | 13.09 |
19 | 20 | 11 | 12 | 258.79 | 0.46 | -1.80 | 3 | 2.71 | 0.04 | -3.09 | 14.67 |