Table 5.

Toxicological in silico profile of synthetic derivatives.

Compounds	Toxicity
	Oral Rat Acute Toxicity (LD50)	Oral Rat Chronic Toxicity (LOAEL)	Minnow Toxicity	HERG I	HERG II	Hepatotoxicity	Toxicological End Points
							Immunotoxicity	Carcinogenicity	Cytotoxicity	Mutagenicity
	Numeric (mol/kg)	Numeric (log mg/kg_bw/day)	Numeric (log LC 50)	Categorical (Yes/No)			Categorical (Active/Inactive)
Itraconazole	2.966	0.055	−4.446	No	Yes	Yes	Yes	No	No	No
Q1	1.952	2.322	−2.223	No	Yes	Yes	No	No	No	No
Q2	2.098	2.398	−2.889	No	Yes	Yes	No	No	No	No
Q3	2.245	2.381	−2.098	No	Yes	Yes	No	No	No	No
Q4	2.580	1.549	−1.846	No	Yes	Yes	Yes	No	No	Yes
Q5	2.577	1.581	−1.211	No	Yes	Yes	No	No	No	Yes
Q6	2.972	1.221	0.919	No	Yes	No	No	No	No	No
Q7	2.965	2.426	0.274	No	Yes	No	No	No	No	No
Q8	2.711	2.974	−6.407	No	Yes	Yes	No	No	No	No
Q9	2.844	1.724	−0.550	No	No	Yes	No	No	No	No
Q10	2.905	1.578	−1.852	No	Yes	Yes	No	No	No	No
Q11	2.247	2.597	−2.126	No	Yes	Yes	Yes	No	No	No
H1	2.596	1.380	0.167	No	No	No	No	No	No	Yes
H2	2.549	1.340	0.644	No	No	Yes	No	No	No	No
H3	2.984	1.238	−0.396	No	No	No	No	No	No	No

Itra: itraconazole; HERG I: Type 1 human Ether-a-go-go-related gene; HERG II: Type 2 human Ether-a-go-go-related gene.