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. 2022 Aug 22;65(17):11776–11787. doi: 10.1021/acs.jmedchem.2c00791

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
a

Kp,uu was calculated using measured Kp, fu,brain from BTB and fu,plasma from PPB using the following equation: Inline graphic.