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

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

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
  1. 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