01 May 2026 : Laboratory Research
Evaluating Pharmacokinetics and Toxicity of Potential Therapeutics Against Enterococcus faecalis in Endodontic Pathologies
Nezar Boreak
ACDEFG 1*
DOI: 10.12659/MSM.951972
Med Sci Monit 2026; 32:e951972
Table 2 Absorption, distribution, metabolism, excretion (ADME) analysis of compounds 1 to 5.
| Ligand | Compound 1 | Compound 2 | Compound 3 | Compound 4 | Compound 5 |
|---|---|---|---|---|---|
| MW | 130.06 | 174.09 | 160.07 | 132.04 | 198.09 |
| H-bond acceptors | 3 | 4 | 4 | 4 | 4 |
| H-bond donors | 1 | 0 | 0 | 0 | 0 |
| Rotatable bond | 4 | 7 | 6 | 4 | 7 |
| TPSA | 46.53 | 52.60 | 52.60 | 52.60 | 52.60 |
| Log S | 0.185 | −1.13 | −0.62 | −0.075 | −2.003 |
| Log P | 0.528 | 0.841 | 0.329 | −0.037 | 2.179 |
| Caco-2 permeability | −4.289 | −4.48 | −4.477 | −4.61 | −4.460 |
| MDCK permeability | 0.00055 | 7.6 e-05 | 0.00014 | 0.00038 | 9.1e-05 |
| P-gp inhibitor | −−− | ++ | − | −− | −−− |
| P-gp substrate | −−− | −−− | −−− | −−− | −−− |
| HIA | −−− | −−− | −−− | −−− | −−− |
| F20% | −−− | −−− | −−− | −−− | −− |
| F30% | + | +++ | +++ | +++ | ++ |
| PPB | 17.0% | 22.13% | 19.32% | 17.32% | 47.61% |
| Vd | 0.71 | 0.54 | 0.512 | 0.420 | 1.00 |
| BBB penetration | ++ | +++ | +++ | +++ | + |
| Fu | 80.31% | 75.72% | 77.74% | 77.66% | 56.73% |
| CYP1A2 inhibitor | − | − | − | −−− | +++ |
| CYP2C19 inhibitor | −−− | − | −− | −−− | ++ |
| CYP2C9 inhibitor | −−− | −−− | −−− | −−− | + |
| CYP2D6 inhibitor | −−− | −−− | −−− | −−− | −−− |
| CYP3A4 inhibitor | −−− | −−− | −−− | −−− | −−− |
| CL | 8.72 | 9.38 | 8.57 | 8.23 | 12.38 |
| T1/2 | 0.895 | 0.929 | 0.927 | 0.919 | 0.796 |
| Compound 1: 2-hydroxyethyl methacrylate; compound 2: dimethyl adipate; compound 3: dimethyl glutarate; compound 4: dimethyl succinate; and compound 5: ethylene glycol dimethyl acrylate. MW – molecular weight; TPSA – topological polar surface area; Log S – logarithm of aqueous solubility value; Log P – logarithm of the n-octanol/water distribution coefficient; Caco-2 – human colon adenocarcinoma cell lines; MDCK – Madin-Darby canine kidney cells; P-gp – P-glycoprotein; HIA – human intestinal absorption; F20% – human oral bioavailability 20%; F30% – human oral bioavailability 30%; PPB – plasma protein binding; Vd – volume distribution; BBB – blood-brain barrier; Fu – fraction unbound; CL – clearance of a drug; T – half-life of a drug. For the classification endpoints, the prediction probability values are transformed into six symbols: 0–0.1(−−−), 0.1–0.3(−−), 0.3–0.5(−), 0.5–0.7(+), 0.7–0.9(++), 0.9–1(+++)]. | |||||