In silico design and synthesis of targeted rutin derivatives as xanthine oxidase inhibitors

BMC Chemistry

Table 1 ADMET data of natural ligands calculated using Qik Prop simulation

Compound	QPlogPo/w	QPlogS	QPlogHERG	QPPCaco	QPlogBB	QPPMDCK	QPlogKp	QPlogKhsa	Human oral absorption	Percent human oral absorption
RU3a₁	− 1.084	− 3.257	− 5.488	511.672	− 2.173	625.905	− 6.818	− 0.902	2	81
RU3a₂	0.866	− 4.593	− 7.183	605.947	− 1.139	853.322	− 4.846	− 0.635	2	77
RU3a₃	0.444	− 2.809	− 5.496	758.912	− 1.381	793.01	− 4.796	− 0.58	3	76
RU4b₁	− 0.044	− 3.745	− 6.548	563.916	− 2.192	641.237	− 5.52	− 0.747	1	60
RU4b₂	0.407	− 4.15	− 6.511	941.594	− 2.757	730.468	− 6.278	− 0.533	1	50
RU7c₁	3.322	− 4.469	− 6.334	1460.431	− 0.726	744.963	− 1.477	− 0.218	3	100
RU7c₂	4.878	− 5.717	− 6.59	2335.951	− 0.63	1237.701	− 0.774	0.383	3	100
RU7c₃	− 0.334	− 3.885	− 6.168	743.251	− 1.271	971.012	− 6.276	− 0.735	2	50
Rutin	− 0.28	− 2.94	− 5.166	827.655	− 3.378	682.554	− 5.639	− 0.703	1	30
Allopurinol	− 1.365	− 2.932	− 0.839	569.551	− 3.6	− 570.702	− 6.890	− 0.986	2	50

Descriptor standard range: QPlogPo/w, − 2.0 to 6.5; QPlogS, − 6.5 to 0.5; QPlogHERG, concern below –5; QPPCaco, < 25 poor, > 500 great; QPlogBB, − 3.0 to 1.2; QPPMDCK, < 25 poor, > 500 great; QPlogKp, − 8.0 to − 1.0; QPlogKhsa, − 1.5 to 1.5; human oral absorption, 1, 2, or 3 for low, medium, or high; percent human oral absorption, > 80% is high

ISSN: 2661-801X