Table 7 Estimated pharmacokinetics and physicochemical parameters of H1–H6.
H1 | H2 | H3 | H4 | H5 | H6 | Acceptable threshold (Ro5) | |
|---|---|---|---|---|---|---|---|
Physicochemical properties | |||||||
Molecular weight (Da) | 286.34 | 286.34 | 347.25 | 347.25 | 302.80 | 320.79 | ˂500 Da |
LogP | 3.82 | 3.81 | 4.11 | 4.09 | 4.05 | 4.34 | ˂5 |
LogS (mol/L) | − 4.27 | − 4.27 | − 4.88 | − 4.88 | − 4.82 | − 4.92 | 0 → − 6 |
TPSA (A2) | 35.83 | 35.83 | 35.83 | 35.83 | 35.83 | 35.83 | ≤ 140 |
HBA | 3 | 3 | 2 | 2 | 2 | 3 | ≤ 10 |
HBD | 1 | 1 | 1 | 1 | 1 | 1 | ≤ 5 |
RotBs | 5 | 5 | 5 | 5 | 5 | 5 | < 10 |
Pharmacokinetics properties | |||||||
G.I. absorption | High | High | High | High | High | High | |
B.B.B. Permeant | Yes | Yes | Yes | Yes | Yes | Yes | |
P-gp Substrate | No | No | No | No | No | No | |
LogKp (skin permeation) | − 5.33 | − 5.33 | − 5.29 | − 5.29 | − 5.06 | − 5.10 | |
