Identification of novel antifungal agents: antimicrobial evaluation, SAR, ADME–Tox and molecular docking studies of a series of imidazole derivatives

Table 2 Toxicity risks and physicochemical properties of the imidazole derivatives with good antifungal activity and the reference drug Fluconazole

Compound	Toxicity risks				Physicochemical properties
Compound	MU	TU	IR	RE	LogP	MW	nOH	nOHNH	nrotb	TPSA (Å²)
1	None	None	None	None	3.88	248.33	2	0	3	17.83
2	None	None	None	None	3.97	268.75	2	0	3	17.83
3	None	None	None	None	3.57	234.73	2	0	4	17.83
7	None	None	None	High	3.62	282.73	3	0	3	34.90
10	Low	None	None	None	4.70	262.36	2	0	2	17.83
11	Low	None	None	None	4.70	262.36	2	0	2	17.83
15	Low	None	None	None	3.96	270.28	2	0	2	17.83
Fluconazole	None	None	None	None	0.56	306.28	7	1	5	81.66

MU, mutagenic; TU, tumorigenic; IR, irritant; RE, reproductive effect; LogP, octanol/water partition coefficient characterizing lipophilicity; MW, molecular weight expressed in Daltons; nOH, number of hydrogen bond acceptors; nOHNH, number of hydrogen bond donors; nrotb, number of rotatable bonds; TPSA, total polar surface area

ISSN: 2661-801X