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

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

Compound Toxicity risks Physicochemical properties
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
  1. 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