Table 2.

In silico ADMET properties of compounds 5, 6, 7, and 8 with potential as biologically active substances.

		Compound 5	Compound 6	Compound 7	Compound 8
Property	Property Measure	Predicted Value				Unit
Absorption	Water solubility	−4.558	−4.938	−4.511	−4.592	log mol/L
	Caco2 permeability	1.338	1.497	1.348	1.489	log Papp in 10−6 cm/s
	Intestinal absorption (human)	91.111	90.018	92.389	91.477	% Absorbed
	Skin Permeability	−2.046	−1.9	−2.109	−1.87	log Kp
	P-glycoprotein substrate	Yes	No	No	No
	P-glycoprotein I inhibitor	No	No	No	No
	P-glycoprotein II inhibitor	No	No	No	No
Distribution	VDss (human)	0.387	0.686	0.453	0.726	log L/kg
	Fraction unbound (human)	0.035	0.013	0.024	0.026	Fu
	BBB permeability	0.345	0.294	0.315	0.344	log BB
	CNS permeability	−1.626	−1.565	−1.69	−1.565	log PS
Metabolism	CYP2D6 substrate	No	No	No	No
	CYP3A4 substrate	Yes	Yes	Yes	Yes
	CYP1A2 inhibitior	Yes	Yes	Yes	Yes
	CYP2C19 inhibitior	Yes	Yes	Yes	Yes
	CYP2C9 inhibitior	No	Yes	No	Yes
	CYP2D6 inhibitior	No	No	No	No
	CYP3A4 inhibitior	No	No	No	No
Excretion	Total Clearance	−0.146	−0.126	0.035	−0.109	log mL/min/kg
	Renal OCT2 substrate	No	No	No	No
Toxicity	AMES toxicity	No	No	No	No
	Max. tolerated dose (human)	0.574	0.639	0.613	0.647	log mg/kg/day
	hERG I inhibitor	No	No	No	No
	hERG II inhibitor	No	No	No	No
	Oral Rat Acute Toxicity (LD50)	2.376	2.421	2.407	2.235	mol/kg
	Oral Rat Chronic Toxicity (LOAEL)	2.167	1.116	2.204	1.165	log mg/kg_bw/day
	Hepatotoxicity	No	Yes	No	Yes
	Skin Sensitisation	No	Yes	No	Yes
	T.Pyriformis toxicity	1.738	2.383	1.868	2.143	log ug/L
	Minnow toxicity	0.334	0.126	0.177	0.344