. 2019 Sep 9;5(9):e02446. doi: 10.1016/j.heliyon.2019.e02446

Table 4.

Predicted ADME properties of the 11 studied compounds in comparison with the reference drug.

	Ref	M₁	M₂	M₃	M₄	M₅	M₆	M₇	M₈	M₉	M₁₀	M₁₁
BBB	13.406	0.318	0.320	0.340	0.122	0.159	0.245	0.197	0.277	0.180	0.331	0.246
BS	66.488	93.970	52.011	59.350	247.204	77.602	326.688	181.526	206.459	368.859	189.694	157.659
CYP_2C19_inhibition	Inhibitor	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non
CYP_2C9_inhibition	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non
CYP_2D6_inhibition	Inhibitor	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non
CYP_2D6_substrate	Substrate	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non	Non
CYP_3A4_inhibition	Non	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor	Inhibitor
CYP_3A4_substrate	Non	Weakly	Substrate	Weakly	Substrate	Substrate	Substrate	Substrate	Substrate	Substrate	Weakly	Substrate
HIA	100	96.828	97.356	96.548	96.466	96.466	97.004	97.525	96.457	96.506	96.438	96.440
MDCK	96.879	1.121	0.143	3.675	24.933	112.593	6.772	1.476	9.663	27.802	2.223	0.043
Pgp_I	Inhibitor	Non	Inhibitor	Inhibitor	Non	Non	Inhibitor	Inhibitor	Inhibitor	Non	Non	Inhibitor
PPB	100	90.524	89.190	91.919	88.306	87.741	83.385	80.719	87.854	88.330	89.897	89.716
PWS	2.941	2.472	1.721	0.520	9.662	18.801	22.013	15.382	4.624	21.762	1.755	0.514
SKlogD_value	3.500	3.554	3.5489	4.269	3.407	3.3850	2.876	2.872	3.592	3.046	3.735	4.600
SKlogP_value	4.844	3.554	3.5489	4.269	3.407	3.3850	2.876	2.872	3.592	3.046	3.735	4.600
SKlogS_buffer	-3.621	-3.676	-3.961	-3.880	-3.213	-3.716	-3.109	-3.394	-3.312	-3.043	-3.359	-3.468
SKlogS_pure	-4.975	-5.256	-5.441	-5.938	-4.621	-4.332	-4.280	-4.466	-4.962	-4.272	-5.393	-5.955

BBB = in vivo blood-brain barrier penetration (C.brain/C.blood), BS = Buffer Solubility (mg/l), CYP2C19 = cytochrome P4502C19, CYP2C9 = cytochrome P4502C9, CYP3A4 = cytochrome P4503A4, CYP2D6 = cytochrome CYP2D6, PgP I = P-glycoprotein inhibition, PPB = Plasma Protein Binding %, PWS = Pure Water Solubility (mg/l), HIA = Human intestinal absorption %, MDCK = in vitro MDCKcellpermeability (Mandin Darby Canine Kidney (nm/sec)).