Table 1.

ADME and toxicity profile of the selected favipiravir's derivatives.

Properties	L1	L2	L3	L4	L5	L6	L7	F
Num. rotatable bonds	02	02	02	02	02	02	02	01
Num. H-bond acceptors	05	04	05	04	04	04	09	05
Num. H-bond donors	02	03	03	02	02	02	02	02
Fraction Csp3	0.00	0.00	0.00	0.00	0.55	0.50	0.55	0.00
TPSA (A2)	101.99	104.89	117.78	117.34	89.10	89.10	89.10	89.10
Log Po/w	0.17	0.04	−0.40	0.86	1.23	0.89	1.52	−0.16
Log S	−1.67	−1.52	−1.12	−2.16	−2.44	−2.03	−2.76	−1.13
GI absorption	High	High	High	High	High	High	High	High
BBB permeant	No	No	No	No	No	No	No	No
P-gb substrate	No	No	No	No	No	No	No	No
CYP1A2	Yes	No	No	No	No	No	No	No
CYP2C19	No	No	No	No	No	No	No	No
CYP2C9	No	No	No	No	No	No	No	No
CYP2D6	No	No	No	No	No	No	No	No
Log Kp (cms−1)	−7.54	−7.54	−8.01	−7.04	−6.43	−6.73	−7.18	−7.29
Lipinski's rules	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes
BS	0.55	0.55	0.55	0.55	0.55	0.55	0.55	0.55
PAINS (alert)	0	0	0	0	0	0	0	0
Brenk (alert)	0	0	0	0	0	0	0	0
Synthetic accessibility	2.44	2.59	2.45	2.54	2.65	2.54	4.15	2.03
Hepatotoxicity	Slightly active	Slightly active	Slightly active	Slightly active	Inactive	Inactive	Inactive	Inactive
Carcino	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive
Immuno	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive
Mutagenicity	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive
Cytotoxicity	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive	Inactive
LD50 (mg kg−1)	575	1000	2000	800	1356	1356	2000

Total polar surface area (TPSA), Consensus Log Po/w (lipophilicity), Log Kp (skin permeation), Log S (ESOL) (water solubility), GI (gastrointestinal absorption), BBB (blood brain barrier), P-gb (p-glycoprotein), BS (bioavailability score), Inhibitors (CYP1A2, CYP2C19, CYP2C9, CYP2D6 and CYP3A4), Carcino (Carcinogenicity), Immuno (Immunotoxicity), LD50 (lethal dose 50 %)