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. 2024 Sep 26;10(19):e38479. doi: 10.1016/j.heliyon.2024.e38479

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 %)