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/cm^3)	Melting point (°C)	Molar mass (g/mol)	Flash point (°C)	Topological polar surface area (Å^2)	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