Chemoinformatic design and profiling of some derivatives of 1, 2, 4-oxadiazole as potential dengue virus NS-5 inhibitors

Bulletin of the National Research Centre

Table 5 Predicted toxicity of the designed compounds

Compound ID	AMES toxicity	Max. tolerated dose (human) log(mg/kg/day)	hERG I inhibitor	Oral rat acute toxicity (LD₅₀)	Oral rat chronic toxicity (LOAEL)	Hepatotoxicity	Skin sensitization
34a	(−)	0.227	(−)	2.441	1.671	(+)	(−)
34b	(−)	0.460	(−)	2.674	1.028	(+)	(−)
34c	(−)	0.369	(−)	2.372	0.982	(−)	(−)
34d	(−)	0.192	(−)	2.492	1.692	(+)	(−)
34e	(−)	0.194	(−)	2.478	1.723	(+)	(−)
34f	(−)	0.243	(−)	2.423	1.707	(+)	(−)
34g	(−)	0.254	(−)	2.425	1.732	(+)	(−)
34h	(−)	0.256	(−)	2.424	1.744	(+)	(−)
34i	(−)	0.256	(−)	2.424	1.744	(+)	(−)
34j	(−)	0.257	(−)	2.154	1.774	(+)	(−)
SAH	(−)	0.522	(−)	2.485	2.177	(+)	(−)
Ribavirin	(−)	0.508	(−)	1.481	2.559	(−)	(−)
Fenretinide	(−)	− 0.381	(−)	2.696	2.332	(−)	(−)