Table 7.

The results of the toxicity evaluation with pkCSM.

S/N	Comp Code	AMES Toxicity	Max. Tolerated Dose (Human)	hERG I Inhibitor	hERG II Inhibitor	(LD50) mol/kg	(LOAEL) log mg/kg_bw/day	Hepatotoxicity	Skin Sensitization	T.Pyriformis Toxicity	Minnow Toxicity
1	HPS/001	No	−0.272	No	Yes	2.413	3.504	Yes	No	0.286	−1.564
2	HPS/002	No	−0.254	No	Yes	2.38	2.979	Yes	No	0.285	−1.219
3	HPS/003	No	−0.198	No	Yes	2.8	3.389	Yes	No	0.285	−2.213
4	HPS/004	No	−0.254	No	Yes	2.674	3.842	Yes	No	0.285	−1.219
5	Lopinavir	No	−0.297	No	Yes	2.382	5.949	Yes	No	0.286	−1.501
6	HPS/005	No	−0.22	No	Yes	2.818	3.631	Yes	No	0.285	4.55
7	HPS/006	No	−0.224	No	Yes	3.206	2.454	Yes	No	0.285	1.04
8	HPS/007	No	−0.3	No	Yes	2.714	2.126	Yes	No	0.285	1.197
9	HPS/008	No	−0.308	No	Yes	2.661	2.169	Yes	No	0.286	1.535
10	Ritonavir	No	0.096	No	Yes	2.703	2.231	Yes	No	0.285	1.787
11	HPS/009	No	0.021	No	No	2.578	1.744	Yes	No	0.285	−3.865
12	HPS/010	No	0	No	No	2.617	1.767	Yes	No	0.285	−4.033
13	HPS/011	No	0	No	No	2.617	1.767	Yes	No	0.285	−4.033
14	HPS/012	No	−0.16	No	No	2.69	1.663	Yes	No	0.285	−4.327
15	Fosamprenavir	No	−0.029	No	No	2.396	2.151	Yes	No	0.285	−4.393
16	HPS/013	No	−0.355	No	No	2.415	1.989	Yes	No	0.293	−3.9
17	HPS/014	No	−0.355	No	No	2.415	1.989	Yes	No	0.293	−3.9
18	HPS/015	No	−0.29	No	No	2.282	1.904	Yes	No	0.285	−1.634
19	HPS/016	No	−0.048	No	No	3.255	1.823	Yes	No	0.286	−4.231
20	Amprenavir	No	0	No	No	2.617	1.767	Yes	No	0.285	−4.033
21	HPS/017	Yes	−0.295	No	Yes	2.528	1.731	Yes	No	0.286	0.934
22	HPS/018	No	0.178	No	Yes	2.805	5.592	Yes	No	0.285	1.481
23	HPS/019	No	0.256	No	Yes	2.567	4.603	Yes	No	0.285	0.939
24	HPS/020	No	−0.419	No	Yes	3.317	0.624	Yes	No	0.286	0.553
25	Atazanavir	No	−0.16	No	No	2.665	2.703	Yes	No	0.285	2.075
26	HPS/021	No	−0.914	No	No	2.702	1.716	Yes	No	0.29	0.501
27	HPS/022	No	−0.353	No	Yes	2.434	2.96	Yes	No	0.286	−0.052
28	HPS/023	No	−0.504	No	Yes	2.088	2.666	Yes	No	0.285	0.463
29	HPS/024	No	−0.105	No	No	2.535	2.336	Yes	No	0.285	1.082
30	Darunavir	No	−0.763	No	No	2.107	2.775	Yes	No	0.289	0.61
31	HPS/025	No	−0.831	No	Yes	2.566	2.949	Yes	No	0.29	0.501
32	HPS/026	No	−0.575	No	Yes	2.538	3.508	Yes	No	0.285	1.725
33	HPS/027	No	−0.575	No	Yes	2.538	3.508	Yes	No	0.285	1.725
34	HPS/028	No	0.019	No	Yes	2.379	4.271	Yes	No	0.285	2.047
35	Nelfinavir	No	−0.576	No	Yes	2.54	3.911	Yes	No	0.287	1.236