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. 2021 Aug 30;22(17):9431. doi: 10.3390/ijms22179431

Table 1.

Properties of the selected compounds.

Compound ID a M.W b ROF c QplogHERG d QplogPoW e QplogKP f Donor HB Acceptor HB QplogS g QplogBB h
Quercetin 3-O-Neohesperidoside 5748416 610.5 2 −6.449 −1.998 −6.423 9 20.55 −2.932 −4.728
Myricetin 3-Rutinoside 44259428 626.5 2 −6.394 −2.455 −5.583 10 21.3 −2.341 −4.306
Quercetin 3-Rhamnoside 5353915 448.3 2 −5.451 −0.55 −6.101 6 12.05 −3.196 −3.312
Rutin 5280805 610.5 2 −5.238 −2.495 −7.251 9 20.55 −2.175 −4.503
Myricitrin 5281673 464.3 2 −5.463 −1.045 −6.589 7 12.8 −2.779 −3.48

a Compound ID from PubChem database. b Formula weight of the compounds (acceptable range: 130.0–725 g/mol). c Number of permissible violations of Lipinski’s rule of five (acceptable range: maximum is 4). d Predicted IC50 value for blockage of HERG K+ channels (concern below −5.0). e Predicted octanol/water partition coefficient log p (acceptable range: −2.0 to 6.5). f Predicted skin permeability, log Kp (acceptable range: −8.0 to −1.0). g Predicted aqueous solubility; S in mol/L (acceptable range: −6.5 to 0.5). h Predicted brain/blood partition coefficient (acceptable range: −3.0 to 1.2). Donor HB (≤10); Acceptor HB (≤5).