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).