In Silico Study of Coumarins: Wedelolactone as a Potential Inhibitor of the Spike Protein of the SARS-CoV-2 Variants

Table 4

ADMET analysis of the selected coumarins and reference ligands.

S. No.	Compounds	Absorption		Distribution	Metabolism	Excretion	Toxicity
		HIA	P-gp I substrate/inhibitor	BBB	CYP3A4 substrate/inhibitor	Total clearance	Ames toxicity	Hepato toxicity	LD50 (oral rat acute toxicity)
1	Inophyllum C	100	No/yes	−0.45	Yes/yes	0.59	No	Yes	3.08
2	(+)-Rutamarin	97.86	No/yes	−0.27	Yes/yes	0.91	No	No	2.58
3	Cordatolide A	97.19	No/no	−0.13	Yes/no	0.57	Yes	No	2.92
4	Soulattrolide	97.64	Yes/yes	0.04	Yes/no	0.53	No	Yes	3.18
5	Wedelolactone	93.75	Yes/no	−1.35	Yes/no	0.56	No	No	2.41
6	Inophyllum A	97.64	Yes/yes	0.04	Yes/no	0.53	No	Yes	3.18
7	Inophyllum E	100	No/yes	−0.45	Yes/yes	0.59	No	Yes	3.08
8	(+)-Calanolide C	94.94	Yes/yes	−0.32	Yes/yes	0.51	No	No	2.53
9	Inophyllum B	97.64	Yes/yes	0.04	Yes/no	0.53	No	Yes	3.18
10	Inophyllum D	97.64	Yes/yes	0.04	Yes/no	0.53	No	Yes	3.18
11	Molnupiravir	53.46	No/no	−1.06	No/yes	0.20	No	Yes	2.16
12	Ceftazidime	16.74	Yes/no	−1.32	No/no	0.23	No	Yes	2.13

Note. HIA is expressed as %, BBB as a ratio (logBB), total clearance (log ml/min/kg), and LD₅₀ (mol/kg).