Table 3.

Drug likeness Properties of the Selected Compounds.

S/N	Name of Rule	Property	Rules	Predicted Result and Percentages Matches for Erucic Acid		Predicted Result and Percentages Matches for Ajugoside		Predicted Result and Percentages Matches for Harpagide		Predicted Result and Percentages Matches for Iridroid Glycoside		Predicted Result and Percentages Matches for 1-(3-Methyl-2-butenoxy)-4-(1-propenyl)benzene
1	Lipinki's rule	Molecular weight	≤500	338.6	75%	390.4	100%	364.4	75%	510.5	25%	202.3	100%
		Lipophilicity (logP)	≤5	7.7		−2.01		−3.5		−3.95		4.1
		Hydrogen bond acceptor	≤10	1		10		10		14		1
		Hydrogen bond donors	≤5	1		5		7		8		0
2	Ghose's rule	Lipophilicity (logP)	−5.6<logP < −0.4	7.7	75%	−2.01	75.0%	−3.5	75%	−3.95	50%	4.1	100%
		Molecular weight	160<MW < 480	338.6		390.4		364.4		510.5		202.3
		Molar refractivity	40<MR < 130	105.6		86.64		78.6		110.6		66.1
		Total number of atoms	20<atoms<70	66		53		49		69		33
3	Oprea's rule	Number of rings	≥3	0	33%	3	66.7%	3	66.7%	3	100%	1	0%
		Number of rigid bonds	≥18	4		24		24		27		11
		No. of rotatable bonds	≥6	19		5		3		10		4
4	Veber's rule	No. of rotatable bonds	≥10	19	66.7%	5	33.9%	3	33%	10	33%	5	100%
		TPSA	≤140	37.3		155.1		169.3		225.1		9.2
		Hydrogen bond donor	≤12	1		5		7		8		0
		Hydrogen bond acceptor	≤12	1		10		10		14		1
5	Varma's rule	Molecular weight	≤500	338.6	80%	390.4	100%	364.4	60%	510.5	40%	202.3	100%
		TPSA	≤125	37.3		155.1		169.3		225.1		9.2
		Hydrogen bond donor	≤9	1		5		7		8		0
		Hydrogen bond acceptor	≤9	1		10		10		14		3
		No. of rotatable bonds	≥6	19		5		3		10		4