Table 3. Predicted and Measured Kp and Kp,uu for Modeling and Follow-Up Set of Compoundsa.
compound | log BB (predicted) | Kp (measured) | fu plasma mouse [%] | fu rat brain [%] | Kp,uu |
---|---|---|---|---|---|
3 | –0.27 | 0.17 | 3.0 | 4.0 | 0.22 |
4 | 0.11 | 1.2 | 2.0 | 1.5 | 0.90 |
5 | 0.23 | 1.2 | 0.8 | 0.6 | 0.90 |
6 | 0.46 | 1.2 | 1.2 | 0.7 | 0.70 |
7 | 0.36 | 0.61 | 1.0 | 0.9 | 0.55 |
8 | 0.10 | 0.93 | 5.5 | 3.0 | 0.51 |
9 | 0.21 | 0.62 | 7.3 | 4.3 | 0.37 |
12 | –0.05 | 0.50 | 4.5 | 4.0 | 0.44 |
13 | 0.23 | 1.4 | 3.9 | 3.0 | 1.1 |
14 | 0.09 | 1.1 | 7.6 | 4.1 | 0.59 |
16 | 0.08 | 0.71 | 2.3 | 4.3 | 1.3 |
17 | –0.12 | 0.34 | 10.3 | 8.7 | 0.28 |
18 | 0.06 | 0.88 | 8.7 | 8.8 | 0.89 |
19 | 0.03 | 1.0 | 11.8 | 5.6 | 0.47 |
20 | 0.05 | 0.85 | 1.8 | 1.5 | 0.71 |
21 | 0.00 | 0.58 | 4.9 | 4.6 | 0.54 |
Kp,uu was calculated using measured Kp, fu,brain from BTB and fu,plasma from PPB using the following equation: .