3,5-Dinitrobenzoate and 3,5-Dinitrobenzamide Derivatives: Mechanistic, Antifungal, and In Silico Studies

Table 4

Physicochemical and ADMET predictions for compound 2 and nystatin.

Parameters	Compound 2	Nystatin
Physicochemical properties
Molecular weight (g/mol)	240.17	926.09
Rotatable bonds	5	3
H-bond acceptors	6	18
H-bond donors	0	12
Fraction Csp3	0.22	0.7
TPSA (A3)	117.94	319.61
Toxicity
AMES toxicity	Yes	No
Max. Tolerated dose (human, log(mg/kg/day))	0.003	0.281
hERG I inhibitor	No	No
hERG II inhibitor	No	No
Oral rat acute toxicity (LD50, mol/kg)	2.721	2.518
Oral rat chronic toxicity (LOAEL, log(mg/kg_bw/day))	1.439	2.035
Hepatotoxicity	No	No
Skin sensitization	No	No