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

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

SN	CID^a	QPPMDCK^b	QPlogHERG^c	QPPCaco^d	QPlogBB^f	PercentHuman- OralAbsorption^g	QPlogS^h
1	5281604	46.45	−5.78	112.076	−1.997	62.147	−2.657
2	5315126	39.535	−5.519	96.549	−2.035	67.901	−3.821
3	9818879	15.081	−5.291	39.584	−2.253	59.194	−2.99
4	5481966	44.662	−5.886	108.08	−2.08	69.077	−4.04
5	5282154	33.312	−4.486	82.401	−1.817	58.62	−1.669
6	13964550	41.929	−6.124	101.947	−2.086	64.314	−3.349
7	5281691	63.477	−4.866	149.622	−1.572	66.37	−2.045
8	11834044	43.054	−4.535	104.474	−1.543	61.02	−1.685
9	6477685	45.568	−4.337	110.106	−1.605	64.219	−1.197
10	Quercetin	20.486	−4.032	52.551	−1.754	53.424	−1.169

^aCompound I.D’s from NCBI PubChem database.
^bPredicted apparent MDCK cell permeability in nm/s (acceptable range: <25 is poor, >500 is great).
^cPredicted IC₅₀ value for blockage of HERG K⁺ channels (concern below −7).
^dPredicted Caco-2 cell permeability in nm/s (acceptable range: <25 is poor, <500 is great).
^eNumber of violations of Lipinski’s rule of five (Lipinski et al. 1997; Bracket should be closed.
^fPredicted brain/blood partition coefficient (Concern value is–3.0 to – 1.2).
^gPredicted human oral absorption on 0 to 100% scale (acceptable range: <25% is poor, >80% is high).
^hPredicted aqueous solubility, (Concern value is −6.5 to – 0.5).