Research Article
QSPR Modeling of Fungicides Using Topological Descriptors
Table 2
Physical properties of drugs.
| Names of drugs | Solubility in water (mg/L at 20°C) | Boiling point (°C) | Density (g/cm3) | Melting point (°C) | Molar mass (g/mol) | Flash point (°C) | Topological polar surface area (Å2) | Heavy atom count | Complexity | Refractive index |
| Paclobutrazol | 22.9 | 460.9 ± 55 | 1.23 | 165 | 293.8 | 232.6 ± 31.5 | 50.9 | 20 | 300 | 1.58 | Tebuconazole | 36 | 476.9 ± 55 | 1.249 | 102.4 | 307.82 | 242.2 ± 31.5 | 50.9 | 21 | 326 | 1.58 | Flutriafol | 130 | 506.5 ± 60 | 1.3 | 130 | 301.29 | 260.1 ± 32.9 | 50.9 | 22 | 365 | 1.6 | Myclobutanil | 142 | 465.2 ± 55 | 1.2 | 65 | 288.78 | 235.2 ± 31.5 | 54.5 | 20 | 345 | 1.589 | Propiconazole | 100 | 480.0 ± 55 | 1.39 | −23 | 342.22 | 244.1 ± 31.5 | 49.2 | 22 | 377 | 1.623 | Prothioconazole | 300 | 486.7 ± 55 | 1.36 | 141.5 | 344.2 | 248.2 ± 31.5 | 80 | 21 | 458 | 1.698 | Epoxiconazole | 7.1 | 463.1 ± 55 | 1.374 | 134 | 329.76 | 233.9 ± 31.5 | 43.2 | 23 | 421 | 1.659 | Triadimefon | 64 | 441.9 ± 55 | 1.22 | 82 | 293.75 | 221.0 ± 31.5 | 57 | 20 | 338 | 1.579 | Cyproconazole | 140 | 479.1 ± 55 | 1.32 | 106.2 | 291.77 | 243.6 ± 31.5 | 50.9 | 20 | 331 | 1.633 | Flusilazole | 41.9 | 392.5 ± 52 | 1.2 | 52 | 315.39 | 191.2 ± 30.7 | 30.7 | 22 | 333 | 1.563 | Hexaconazole | 18 | 490.3 ± 55 | 1.3 | 111 | 314.21 | 250.3 ± 31.5 | 50.9 | 20 | 308 | 1.549 | Flucanozole | | 579.8 ± 60 | 1.5 | 138–140 | 306.271 | 304.4 ± 32.9 | 82 | 22 | 358 | 1.683 | Voriconazole | | 508.6 ± 60 | 1.4 ± 0.1 | 127–130 | 349.3 | 261.4 ± 32.9 | 77 | 25 | 448 | 1.617 |
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