Comparison of new secondgeneration H1 receptor blockers with some molecules; a study involving DFT, molecular docking, ADMET, biological target and activity

Table 5 Distribution properties of molecules

	Desloratadine	Levocetirizine	Fexofenadine	CAPE	Quercetin	Melatonin	Curcumin	Vit C
PPB	81.81	83.597	70.499	93.609	98.66	51.164	90.858	34.428
VDss	0.859	− 0.481	− 0.059	− 0.351	− 0.879	0.011	− 0.525	− 0.454
BBB	0.995	0.273	0.001	0.199	0.0	0.012	0.03	0.768
Fu	14.61	19.528	6.589	5.923	1.131	42.843	6.785	72.059
OATP1B1 inhibitor	0.832	0.001	0.0	0.973	0.94	0.493	0.996	0.789
OATP1B3 inhibitor	0.604	0.002	0.0	0.919	0.999	0.366	1.0	0.98
BCRP inhibitor	0.014	0.0	0.042	0.193	0.995	0.052	0.286	0.103
MRP1 inhibitor	0.98	0.996	1.0	0.31	0.838	0.352	0.881	0.729

PPB: Plasma Protein Binding, Optimal: < 90%, Drugs with high protein-bound may have a low therapeutic index
Volume Distribution: Optimal: 0.04–20L/kg
Blood–Brain Barrier Penetration: Category 1: BBB+; Category 0: BBB−; the output value is the probability of being BBB+
Fu: Low: < 5%; Middle: 5–20%; High: > 20% The fraction unbound in plasms
OATP1B1, OATP1B3 inhibitor, BCRPinhibitor, and MRP1 inhibitor; Category 0: Non-inhibitor; Category 1: inhibitor.The output value is the probability of being inhibitor, within the range of 0 to 1

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