Table 4.

Predicted pharmacokinetic parameters of phytoconstituents^a.

Sr. No.	Name	Volume	QPlogS	QPlogHERG	QPPCaco	QPlogBB	%HOA
1	Procyanidin A3	3,399.108	−5.42	−8.405	0	−12.1	0
2	Acetoside	1,748.392	−2.8	−6.537	0.651	−5.723	0
3	Rutin	1,603.123	−2.605	−5.757	0.368	−5.29	0
4	Solanine	2,316.323	−1.954	−5.488	20.028	−2.318	10.072
5	Procyanidin A4	1,530.546	−4.329	−6.23	0.692	−4.651	0
6	Procyanidin B4	1,529.894	−3.867	−5.507	1.898	−3.749	0
7	Hypericin	1,250.74	−4.713	−5.024	11.926	−2.638	32.557
8	Quercetagetin	882.17	−2.554	−4.894	9.181	−2.736	30.003
9	Procyanidin	1,566.613	−4.176	−6.43	0.476	−4.956	0
10	Astragalin	1,187.782	−2.524	−5.176	11.203	−2.963	15.249
11	Epitheaflavin monogallate	1,787.948	−4.777	−6.144	0.137	−5.67	0
12	Procyanidin B2	1,487.44	−3.509	−5.252	3.819	−3.323	2.066
13	Quercitrin	1,202.959	−2.955	−5.195	7.312	−3.14	13.152
14	Theaflavin 3,3′-digallate	2,132.824	−4.225	−6.519	0.014	−7.218	0
15	Procyanidin A1	1,506.237	−4.608	−6.338	1.974	−4.051	0
16	Curcumin	1,215.586	−4.58	−6.315	155.494	−2.245	82.695
Limit as per Qikprop module of Schrödinger		500–2,000	−6.5 to 0.5	Above −5	< 25 poor, > 500 great	−3 to 1.2	< 25 poor, > 80 high

^aQPPCaco, caco-2 cell permeability in nm/s; QPlogBB, brain/blood partition coefficient; QPlogHERG, Predicted IC₅₀ value for blockage of HERG K+ channels; QPlogS, predicted aqueous solubility; % HOA, human oral absorption on 0–100% scale; Green boxes indicate the value that falls under the permissible limit.