Table 3.

ADMET properties of known Mpro inhibitors and selected fungal metabolites.

Property	Model Name	Predicted Value										Unit
		N1	11b	11a	N9	N3	Poh 3	Epi-phelligrin A	Sterenin M	Termitomycamide B	Enokipodin D
Absorption	Water solubility	−3.301	−3.568	−3.548	−3.129	−4.144	−2.764	−4.081	−3.002	−6.802	−2.124	Numeric (log mol/L)
	Caco2 permeability	0.522	0.248	0.454	0.573	0.639	−0.822	−0.11	−0.712	0.151	0.504	Numeric (log Papp in 10−6 cm/s)
	Intestinal absorption (human)	41.769	74.619	75.471	49.568	57.884	0	87.22	52.154	88.452	97.425	Numeric (% Absorbed)
	Skin Permeability	−2.741	−2.749	−2.889	−2.737	−2.734	−2.735	−2.735	−2.735	−2.721	−3.712	Numeric (log Kp)
	P-glycoprotein substrate	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	Yes	No	Categorical (Yes/No)
	P-glycoprotein I inhibitor	Yes	Yes	Yes	Yes	Yes	No	Yes	No	Yes	No	Categorical (Yes/No)
	P-glycoprotein II inhibitor	No	Yes	Yes	No	Yes	No	Yes	No	Yes	No	Categorical (Yes/No)
Distribution	VDss (human)	−0.942	0.626	0.667	−0.684	−0.762	−1.188	−1.091	−0.749	0.87	−0.149	Numeric (log L/kg)
	Fraction unbound (human)	0.271	0	0.093	0.282	0.067	0.589	0	0.031	0	0.511	Numeric (Fu)
	BBB permeability	−1.614	−0.813	−0.587	−1.438	−1.261	−2.193	−0.976	−1.528	−0.324	−0.081	Numeric (log BB)
	CNS permeability	−4.24	−3.287	−3.111	−3.807	−3.568	−5.93	−3.013	−3.274	−2.483	−2.905	Numeric (log PS)
Metabolism	CYP2D6 substrate	No	No	No	No	No	No	No	No	No	No	Categorical (Yes/No)
	CYP3A4 substrate	Yes	Yes	Yes	Yes	Yes	No	Yes	No	Yes	No	Categorical (Yes/No)
	CYP1A2 inhibitor	No	No	No	No	No	No	Yes	No	No	No	Categorical (Yes/No)
	CYP2C19 inhibitor	No	No	No	No	No	No	Yes	No	Yes	No	Categorical (Yes/No)
	CYP2C9 inhibitor	No	Yes	No	No	No	No	Yes	No	Yes	No	Categorical (Yes/No)
	CYP2D6 inhibitor	No	No	No	No	No	No	No	No	No	No	Categorical (Yes/No)
	CYP3A4 inhibitor	No	Yes	Yes	Yes	Yes	No	Yes	No	Yes	No	Categorical (Yes/No)
Excretion	Total Clearance	−0.162	0.505	0.696	0.058	0.653	0.788	0.084	0.3	1.697	0.233	Numeric (log ml/min/kg)
	Renal OCT2 substrate	No	No	No	No	No	No	No	No	No	No	Categorical (Yes/No)
Toxicity	AMES toxicity	No	No	No	No	No	No	No	No	No	No	Categorical (Yes/No)
	Max. tolerated dose (human)	0.87	−0.669	−0.527	0.47	−0.348	0.618	0.249	0.419	−0.243	0.359	Numeric (log mg/kg/day)
	hERG I inhibitor	No	No	No	No	No	No	No	No	No	No	Categorical (Yes/No)
	hERG II inhibitor	No	Yes	No	Yes	Yes	Yes	Yes	No	Yes	No	Categorical (Yes/No)
	Oral Rat Acute Toxicity (LD50)	2.218	2.345	1.911	3.387	3.63	2.633	2.183	2.622	2.43	2.005	Numeric (mol/kg)
	Oral Rat Chronic Toxicity (LOAEL)	1.382	1.844	1.021	1.392	3.935	2.873	2.918	2.772	2.901	2.437	Numeric (log mg/kg_bw/day)
	Hepatotoxicity	Yes	Yes	Yes	Yes	Yes	Yes	No	No	Yes	No	Categorical (Yes/No)
	Skin Sensitisation	No	No	No	No	No	No	No	No	No	No	Categorical (Yes/No)
	T. pyriformis toxicity	0.285	0.317	0.356	0.285	0.285	0.285	0.29	0.285	0.382	0.47	Numeric (log ug/L)
	Minnow toxicity	4.519	3.463	2.071	4.62	4.136	12.433	−0.412	1.892	−1.909	2.127	Numeric (log mM)