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Table 4 ADME and pharmacological parameters prediction for the top docking hits using QikProp

From: Molecular docking studies of quercetin and its analogues against human inducible nitric oxide synthase

SN CIDa QPPMDCKb QPlogHERGc QPPCacod Rule of 5e QPlogBBf PercentHuman- OralAbsorptiong QPlogSh
1 5281604 46.45 −5.78 112.076 0 −1.997 62.147 −2.657
2 5315126 39.535 −5.519 96.549 0 −2.035 67.901 −3.821
3 9818879 15.081 −5.291 39.584 0 −2.253 59.194 −2.99
4 5481966 44.662 −5.886 108.08 0 −2.08 69.077 −4.04
5 5282154 33.312 −4.486 82.401 0 −1.817 58.62 −1.669
6 13964550 41.929 −6.124 101.947 0 −2.086 64.314 −3.349
7 5281691 63.477 −4.866 149.622 0 −1.572 66.37 −2.045
8 11834044 43.054 −4.535 104.474 0 −1.543 61.02 −1.685
9 6477685 45.568 −4.337 110.106 0 −1.605 64.219 −1.197
10 Quercetin 20.486 −4.032 52.551 0 −1.754 53.424 −1.169
  1. aCompound I.D’s from NCBI PubChem database.
  2. bPredicted apparent MDCK cell permeability in nm/s (acceptable range: <25 is poor, >500 is great).
  3. cPredicted IC50 value for blockage of HERG K+ channels (concern below −7).
  4. dPredicted Caco-2 cell permeability in nm/s (acceptable range: <25 is poor, <500 is great).
  5. eNumber of violations of Lipinski’s rule of five (Lipinski et al. 1997; Bracket should be closed.
  6. fPredicted brain/blood partition coefficient (Concern value is–3.0 to – 1.2).
  7. gPredicted human oral absorption on 0 to 100% scale (acceptable range: <25% is poor, >80% is high).
  8. hPredicted aqueous solubility, (Concern value is −6.5 to – 0.5).