Table 7.
Druglikeness and pharmacokinetics of experimental compounds.
| Categories | Parameters | Caffeic Acid | Syringic Acid |
Acarbose | Amino-Guanidine | Quercetin |
|---|---|---|---|---|---|---|
| Druglikeliness | Mol. Wt. | 180.04 | 198.05 | 645.25 | 74.06 | 302.04 |
| nHA | 4 | 5 | 19 | 4 | 7 | |
| nHD | 3 | 2 | 14 | 6 | 5 | |
| TPSA | 77.76 | 75.99 | 321.17 | 87.92 | 131.36 | |
| LogP | 1.43 | 1.212 | −4.37 | −2.376 | 2.155 | |
| Absorption | Caco-2 | −5.22 | −5.142 | −6.149 | −5.448 | −5.204 |
| MDCK | 1.1 | 1.1 | 0.00089 | 0.001687 | 8.0 | |
| Distribution | VD | 0.37 | 0.259 | 0.071 | 0.918 | 0.579 |
| BBB | 0.119 | 0.457 | 0.385 | 0.361 | 0.008 | |
| Metabolism | CYP1A2 | 0.048 | 0.032 | 0.0 | 0.029 | 0.943 |
| CYPC19 | 0.069 | 0.025 | 0.002 | 0.025 | 0.053 | |
| CYP2C9 | 0.036 | 0.028 | 0.0 | 0.011 | 0.598 | |
| CYP2D6 | 0.014 | 0.012 | 0.0 | 0.011 | 0.411 | |
| CYP3A4 | 0.043 | 0.016 | 0.0 | 0.006 | 0.348 | |
| Excretion | Clearance | 10.973 | 7.208 | 0.373 | 5.857 | 8.284 |
| Toxicity | hERG | 0.018 | 0.034 | 0.04 | 0.0051 | 0.099 |
| AMES | 0.183 | 0.009 | 0.0099 | 0.875 | 0.657 |
Mol. Wt.: Molecular weight in g/mol (optimal 100–600), nHA: number of hydrogen bond acceptors (optimal 0–12), nHD: number of hydrogen bond donors (optimal 0–7), TPSA: topological polar surface area (optimal 0–140), LogP: Log of the octanol/water partition coefficient (optimal 0–3), Caco-2: Caco-2 cell permeability (optimal > −5.15), MDCK: Madin−Darby Canine Kidney cells permeability (optimal: >2 × 10−6 cm/s), VD: volume distribution in L/kg (optimal 0.04–20), BBB: blood–brain barrier (optimal 0–0.3), CYP: cytochrome P (optimal near to 0.0), clearance in mL/min/kg (optimal > 5), hERG: human ether-à-go-go gene (optimal 0–0.3), AMES mutagenicity (optimal 0–0.3).