Table 2.
List of ADMET properties of the newly synthesized molecules (1-8).
| Molecular weight (g/mol) | Blood-brain barrier (BBB+) | Human intestinal absorption (HIA+) | Caco-2 permeability (Caco-2+) | Ames toxicity | Carcinogenicity | |
|---|---|---|---|---|---|---|
| 1 | 310 | 0.96 | 1.00 | 0.58 | Nontoxic | Noncarcinogenic |
| 2 | 376 | 0.83 | 0.99 | 0.64 | Nontoxic | Noncarcinogenic |
| 3 | 450 | 0.61 | 0.95 | 0.66 | Nontoxic | Noncarcinogenic |
| 4 | 464 | 0.53 | 0.97 | 0.65 | Nontoxic | Noncarcinogenic |
| 5 | 377 | 0.89 | 0.99 | 0.61 | Nontoxic | Noncarcinogenic |
| 6 | 400 | 0.94 | 1.00 | 0.60 | Nontoxic | Noncarcinogenic |
| 7 | 352 | 0.85 | 0.99 | 0.61 | Nontoxic | Noncarcinogenic |
| 8 | 386 | 0.87 | 1.00 | 0.61 | Nontoxic | Noncarcinogenic |
Abbreviation: ADMET, absorption, distribution, metabolic, excretion, and toxicity.
The pharmacokinetic properties of the molecules (1-8) which form docked complexes with OmpU protein are evaluated by admetSAR. The agreeable ranges are as follows: mol. wt.: 130 to 725; %human oral absorption: >80% high and <25% low.