Table 4.

Metabolism, excretion and safety parameters of remdesivir (1) and identified hits (2–22).^a

Comp No.	CYP2D6 inhibitorb	CYP3A4 inhibitorc	CLTd	Renal OCT2 substratee	AMES toxicityf	hERG I toxicityg	LD50h	LOAELi	Skin sensitizationj
1	No	No	0.16	No	No	No	2.25	2.27	No
2	No	Yes	0.56	No	No	No	3.09	1.54	No
3	No	Yes	0.50	No	No	No	3.20	1.33	No
4	No	Yes	0.27	Yes	No	No	2.88	-0.08	No
5	No	Yes	0.49	Yes	No	No	3.34	-0.45	No
6	No	Yes	0.42	No	No	No	2.40	0.92	No
7	No	Yes	0.54	No	No	No	2.95	1.51	No
8	No	Yes	0.11	No	No	No	2.70	0.80	No
9	No	Yes	0.36	No	No	No	2.97	1.78	No
10	No	Yes	0.37	No	No	No	2.80	1.44	No
11	No	Yes	0.55	No	No	No	3.24	-0.19	No
12	No	Yes	0.37	No	No	No	2.65	1.60	No
13	No	Yes	-0.09	No	No	No	2.49	0.71	No
14	No	Yes	0.05	No	No	No	2.92	-0.42	No
15	No	Yes	0.40	No	No	No	3.11	1.63	No
16	No	Yes	0.43	No	No	No	3.05	1.69	No
17	No	Yes	0.40	No	No	No	2.98	0.94	No
18	No	Yes	0.44	Yes	Yes	No	2.37	1.47	No
19	No	Yes	0.40	No	No	No	3.18	-0.12	No
20	No	Yes	0.41	No	No	No	3.03	0.97	No
21	No	Yes	0.17	No	Yes	No	3.00	-0.08	No
22	No	Yes	-0.03	No	No	No	2.46	1.79	No

^aParameters calculated using pkCSM [40],

^bability to inhibit CYP2D6 enzyme,

^cability to inhibit CYP3A4 enzyme,

^dtotal renal clearance; high (>1 mL/min/kg), medium (> 0.1 to < 1 mL/min/kg) or low (≤ 0.1 mL/min/kg),

^eability to inhibit renal OCT2 substrate;

^fAMES toxicity;

^ghERG I toxicity;

^horal rat acute toxicity (LD₅₀);

ⁱoral rat chronic toxicity (LOAEL);

^jskin sensitisation.