Table 6.
Pharmacokinetic prediction by Preadmet server, according to pharmacophore-based virtual screening of compounds obtained from the MolPort® database.
| Structure | Absorption Properties | Distribution Properties | ||||
|---|---|---|---|---|---|---|
| HIA (%) [a] | PCaco-2 [b] | PMDCK [c] | Pskin [d] | PPB (%) [e] | Cbrain/Cblood [f] | |
| Pivot | 100 | 54.39 | 28.18 | −1.069 | 100 | 6.079 |
| JHIII | 98.57 | 52.97 | 4.54 | −0.957 | 99.18 | 0.995 |
| Pyriproxyfen | 100 | 29.19 | 28.39 | −1.820 | 98.57 | 1.085 |
| MP-961 | 98.31 | 32.78 | 8.95 | −3.200 | 92.54 | 0.306 |
| MP-779 | 98.28 | 22.98 | 30.46 | −3.884 | 88.15 | 0.878 |
| MP-073 | 98.32 | 22.47 | 46.90 | −3.927 | 88.23 | 1.097 |
| MP-897 | 98.32 | 22.58 | 11.52 | −3.863 | 92.21 | 0.427 |
| MP-488 | 98.28 | 22.98 | 30.46 | −3.884 | 88.15 | 0.878 |
| MP-416 | 100 | 53.89 | 0.12 | −2.579 | 82.71 | 0.466 |
| MP-930 | 98.26 | 24.07 | 6.86 | −3.440 | 92.68 | 0.797 |
| MP-557 | 98.26 | 22.51 | 46.00 | −4.055 | 94.64 | 0.395 |
| MP-112 | 98.58 | 30.42 | 108.57 | −1.519 | 91.41 | 0.330 |
| MP-020 | 98.26 | 23.81 | 16.40 | −3.529 | 91.48 | 0.828 |
| MP-232 | 98.14 | 55.07 | 0.21 | −3.655 | 86.42 | 0.037 |
| MP-290 | 98.14 | 54.91 | 4.62 | −3.424 | 90.23 | 0.058 |
[a] HIA% = percentage of human intestinal absorption; [b] PCaco-2 = permeability of differentiated cells of the intestinal epithelium Caco-2 (nm s−1); [c] PMDCK = Mandin–Darby canine kidney cell permeability (nm s−1); [d] Pskin = skin permeability (cm h−1); [e] PPB (%) = plasma protein binding percentage; [f] Cbrain/Cblood = penetration of the blood–brain barrier.