TABLE 3.

Absorption, Distribution, Metabolism, Excretion, and Toxicity (ADMET) properties of prioritized inhibitors.

Property	Model name	Ergost-5-en-3-ol, (3beta,24xi)	[6]-Gingerdiol 3-monoacetate	Valtrate	Unit
Absorption	Water solubility	−7.068	−3.607	−4.459	Numeric (log mol/L)
	Caco2 permeability	1.223	0.965	0.968	Numeric (log Papp in 10–6 cm/s)
	Intestinal absorption (human)	94.543	89.858	98.778	Numeric (% Absorbed)
	Skin Permeability	−2.86	−2.765	−2.838	Numeric (log Kp)
	P-glycoprotein substrate	No	No	No	Categorical (Yes/No)
	P-glycoprotein I inhibitor	Yes	Yes	Yes	Categorical (Yes/No)
	P-glycoprotein II inhibitor	Yes	No	Yes	Categorical (Yes/No)
Distribution	VDss (human)	0.427	0.27	−0.181	Numeric (log L/kg)
	Fraction unbound (human)	0	0.249	0.194	Numeric (Fu)
	BBB permeability	0.774	−0.466	−1.105	Numeric (log BB)
	CNS permeability	−1.758	−2.858	−2.928	Numeric (log PS)
Metabolism	CYP2D6 substrate	No	No	No	Categorical (Yes/No)
	CYP3A4 substrate	Yes	Yes	Yes	Categorical (Yes/No)
	CYP1A2 inhibitior	No	No	No	Categorical (Yes/No)
	CYP2C19 inhibitior	No	Yes	No	Categorical (Yes/No)
	CYP2C9 inhibitior	No	No	No	Categorical (Yes/No)
	CYP2D6 inhibitior	No	No	No	Categorical (Yes/No)
	CYP3A4 inhibitior	No	No	No	Categorical (Yes/No)
Excretion	Total Clearance	0.572	1.353	0.724	Numeric (log mL/min/kg)
	Renal OCT2 substrate	No	No	No	Categorical (Yes/No)
Toxicity	AMES toxicity	No	No	Yes	Categorical (Yes/No)
	Max. tolerated dose (human)	−0.458	0.787	0.178	Numeric (log mg/kg/day)
	hERG I inhibitor	No	No	No	Categorical (Yes/No)
	hERG II inhibitor	Yes	No	No	Categorical (Yes/No)
	Oral Rat Acute Toxicity (LD50)	2.08	2.014	3.201	Numeric (mol/kg)
	Oral Rat Chronic Toxicity (LOAEL)	0.892	2.03	1.38	Numeric (log mg/kg_bw/day)
	Hepatotoxicity	No	No	No	Categorical (Yes/No)
	Skin Sensitisation	No	No	No	Categorical (Yes/No)
	T.Pyriformis toxicity	0.631	1.332	0.308	Numeric (log ug/L)
	Minnow toxicity	−1.94	0.87	0.482	Numeric (log mM)