Table 5.
Compd. no | In silico pharmacokinetics | |||||
---|---|---|---|---|---|---|
GI absorption | BBB permeant | P-gp | CYP1A2 inhibitor | CYP2D6 inhibitor | Log Kp (skin permeation), cm/s | |
4a | Low | No | Yes | No | No | − 7.01 |
4b | Low | No | Yes | No | No | − 7.42 |
4c | Low | No | Yes | Yes | No | − 6.95 |
4d | Low | No | No | No | No | − 6.91 |
4e | Low | No | No | No | No | − 6.85 |
4f | Low | No | No | No | No | − 7.81 |
6a | Low | No | Yes | No | No | − 8.43 |
6b | Low | No | Yes | No | No | − 9.23 |
6c | Low | No | Yes | No | No | − 8.29 |
6d | Low | No | Yes | No | No | − 8.22 |
6e | Low | No | Yes | No | No | − 8.11 |
6f | Low | No | No | No | No | − 10.03 |
Cipro. | High | No | Yes | No | No | − 9.09 |
Fluco. | High | No | No | No | No | − 7.92 |
GI, gastro intestinal; P-gp, P-glycoprotein; BBB, blood brain barrier; CYP1A2, cytochrome P450 family 1 subfamily A member 2 (PDB: 2HI4); CYP2D6, cytochrome P450 family 2 subfamily D member 6 (PDB: 5TFT)