Table 3.

Predicted physicochemical parameters of phytoconstituents^a.

Sr. No.	Name	Source	Chemical Class	MW (g/mol)	HBD	HBA	QPlogPo/w	PSA	Rule of five (Violation)
1	Procyanidin A3	Vitis vinifera	Flavonoid	1,443.29	25	27	−0.79	545.392	3
2	Acetoside	Olea europaea, Verbascum phlomoides	Polyphenol	624.59	9	20	−1.73	250.537	3
3	Rutin	Fagopyrum esculentum, Eucalyptus Sps., Ruta graveolens, Tephrosia purpurea	Flavonoid	610.52	9	20	−2.695	270.732	3
4	Solanine	Solanum Sps.	Glycoalkaloid	868.06	9	27	−0.221	220.726	3
5	Procyanidin A4	Vitis vinifera	Catechins	592.51	10	11	−0.057	230.429	3
6	Procyanidin B4	Vitis vinifera	Catechins	578.52	10	10	0.592	222.839	3
7	Hypericin	Hypericum perforatum	Dimeric anthraquinone	504.45	4	7	2.094	166.191	2
8	Quercetagetin	Citrus unshiu	Flavanoid	318.23	5	6	−0.208	160.06	1
9	Procyanidin	Vitis vinifera	Catechins	594.52	10	11	0.076	232.723	3
10	Astragalin	Allium ursinum, Allium sativum, Cassia alata, Cuscuta chinensis, Phytolacca americana	Flavanoid	448.38	6	13	−0.779	190.508	2
11	Epitheaflavin monogallate	Camellia sinensis, Chamomilla recutita and Mentha pepperita	Phenolic	716.60	10	13	0.183	300.916	3
12	Procyanidin B2	Vitis vinifera	Catechins	578.52	10	10	0.611	223.603	3
13	Quercitrin	Euphorbia hirta	Flavanoid	448.38	6	12	−0.57	196.616	2
14	Theaflavin 3,3′-digallate	Camellia sinensis	Polyphenol	868.71	13	20	−1.280	376.573	3
15	Procyanidin A1	Vitis vinifera	Catechins	576.51	9	10	0.621	208.686	3
16	Curcumin	Curcuma longa	Polyphenol	368.38	2	7	2.822	112.459	0
Limit as per Qikprop module of Schrödinger				130–725	0–6	2–20	−2 to 6.5	7–200	0-1

^aMW, molecular weight; HBA, hydrogen-bond acceptor atoms; HBD, hydrogen-bond donor atoms; QPlogPo/w, predicted octanol/water partition coefficient; PSA, polar surface area; Green boxes indicate the value that falls under the permissible limit.