Physicochemical parameters of the test azole compounds
| Compounds | clogP | PISA | WPSA | EA | SA Fluorine |
|---|---|---|---|---|---|
| Bifonazole | 4.991 | 576.9 | 0.00 | 0.670 | 0.00 |
| Climbazole | 3.426 | 222.6 | 71.70 | 0.360 | 0.00 |
| Clotrimazole | 5.254 | 511.5 | 36.47 | 0.459 | 0.00 |
| Econazole | 5.099 | 343.9 | 198.42 | 0.766 | 0.00 |
| Fenbuconazole | 3.557 | 354.9 | 71.64 | 0.278 | 0.00 |
| Fluconazole | −0.440 | 262.5 | 80.56 | 1.028 | 80.56 |
| Hexaconazole | 3.556 | 185.7 | 116.34 | 0.623 | 0.00 |
| Imazalil | 3.646 | 268.2 | 108.88 | 0.705 | 0.00 |
| Isoconazole | 5.812 | 346.2 | 183.11 | 0.674 | 0.00 |
| Lanoconazole | 2.780 | 292.2 | 112.35 | 1.487 | 0.00 |
| Luliconazole | 3.493 | 245.2 | 184.00 | 1.528 | 0.00 |
| Miconazole | 5.812 | 309.1 | 257.69 | 0.774 | 0.00 |
| Metabolite of miconazole | 2.160 | 242.7 | 121.46 | 0.641 | 0.00 |
| Myclobutanil | 3.197 | 199.5 | 71.68 | 0.692 | 0.00 |
| Oxiconazole | 6.800 | 316.1 | 253.26 | 0.703 | 0.00 |
| Propiconazole | 3.532 | 173.0 | 107.13 | 0.452 | 0.00 |
| Tebuconazole | 3.260 | 203.3 | 71.64 | −0.032 | 0.00 |
| Tioconazole | 4.787 | 300.6 | 203.37 | 0.721 | 0.00 |
| Triflumizole | 4.047 | 203.2 | 156.15 | 0.969 | 88.26 |
| Uniconazole | 3.610 | 163.0 | 107.23 | 0.977 | 0.00 |
| Voriconazole | 0.523 | 278.4 | 98.46 | 1.287 | 98.46 |
| Metabolite of voriconazole | 0.430 | 229.1 | 76.98 | 0.753 | 76.98 |
clogP, calculated logP; EA, calculated electron affinity; PISA, π (carbon and attached hydrogen) component of the total SASA; SA fluorine, SASA of fluorine atoms; SASA, solvent-accessible surface area; WPSA, weakly polar component of the SASA (halogens, P, and S).