Table 3.
Physicochemical properties of the compounds, demonstrating good oral bioavailability.
| Compound | MW | HBA | HBD | LogP | AMR | nRB | TPSA | Lipinski's violations |
|---|---|---|---|---|---|---|---|---|
| Rule | <500 | <5 | ≤10 | ≤5 | 40–130 | ≤10 | ≤140 | ≤1 |
| Acetamiprid | 222.67 g/mol | 3 | 0 | 1.64 | 59.77 | 3 | 52.28 Å2 | 0 |
| Alpha-BHC | 290.8 g/mol | 0 | 0 | 3.39 | 57.62 | 0 | 0 | 0 |
| Tetradecanoic acid, methyl ester | 242.4 g/mol | 2 | 0 | 4.81 | 75.50 | 13 | 26.30 Å2 | 0 |
| Terbufos | 288.4 g/mol | 2 | 0 | 3.72 | 78.34 | 8 | 110.96 Å2 | 0 |
| Benfuresate | 256.32 g/mol | 4 | 0 | 2.51 | 65.55 | 3 | 60.98 Å2 | 0 |
| Dichlofluanid | 333.2 g/mol | 4 | 0 | 2.73 | 74.59 | 5 | 74.30 Å2 | 0 |
| DEP (trichlorfon) | 257.43 g/mol | 4 | 1 | 1.10 | 47.76 | 4 | 65.57 Å2 | 0 |
| 1-azuleneethanol, acetate | 214.26 g/mol | 2 | 0 | 2.95 | 63.74 | 4 | 26.30 Å2 | 0 |
| Captan | 300.6 g/mol | 2 | 0 | 2.26 | 69.90 | 2 | 62.68 Å2 | 0 |
| Etridiazole | 247.5 g/mol | 3 | 0 | 2.62 | 50.45 | 3 | 63.25 Å2 | 0 |
| Diethofencarb | 267.32 g/mol | 4 | 1 | 2.75 | 74.44 | 8 | 56.79 Å2 | 0 |
| Etobenzanid | 340.2 g/mol | 3 | 1 | 4.03 | 87.87 | 7 | 47.56 Å2 | 0 |
| Cyfluthrin | 434.3 g/mol | 0 | 5 | 5.22 | 108.92 | 7 | 59.32 Å2 | 0 |
| Cypermethrin | 416.3 g/mol | 4 | 0 | 4.96 | 108.97 | 7 | 59.32 Å2 | 0 |
| Pendimethalin | 281.31 g/mol | 4 | 1 | 2.41 | 82.55 | 6 | 103.67 Å2 | 0 |
| Kresoxim-methyl | 313.3 g/mol | 5 | 0 | 3.23 | 87.83 | 7 | 57.12 Å2 | 0 |
| Tetraconazole | 372.14 g/mol | 7 | 0 | 3.87 | 76.35 | 7 | 39.94 Å2 | 0 |
| Pyributicarb | 330.4 g/mol | 3 | 0 | 4.09 | 98.01 | 6 | 66.68 Å2 | 0 |
MW = molecular weight (g/mol); HBA = hydrogen bond acceptor; HBD = hydrogen bond donor; LogP = lipophilicity; AMR = molar refractivity; nRB = number of rotatable bonds; TPSA = topological polar surface area.