In-Silico Exploration of Plant Metabolites as Potential Remedies of Norovirus

Table 3

SwissADME properties of top metabolites.

Parameter	Features	Metabolites
Physicochemical parameters	Formula	Avicularin	Asiatic acid	Curcumin	Guaijaverin
		C20H18O11	C30H48O5	C21H20O6	C20H18O11
	Molecular weight gm/mole	434.35 g/mol	488.70 g/mol	368.38 g/mol	434.35 g/mol
	Num. heavy atoms	31	35	27	31
	Num. H-bond acceptors	11	5	6	11
	Num. H-bond donors	7	4	2	7
	Molar refractivity	104.19	139.24	102.80	104.19
	TPSA	190.28 Å^2	97.99 Å^2	93.06 Å^2	190.28 Å^2
Lipophilicity	Log Po/w (iLOGP)	1.86	3.20	3.27	1.61
	Log Po/w (XLOGP3)	0.98	5.70	3.20	0.43
	Log Po/w (WLOGP)	0.10	5.03	3.15	0.10
	Log Po/w (MLOGP)	−2.06	4.14	1.47	−2.06
	Log Po/w (SILICOS-IT)	0.06	3.96	4.04	−0.10
	Consensus log Po/w	0.19	4.41	3.03	−0.00
Pharmacokinetics	GI absorption	Low	High	High	Low
	BBB permeant	No	No	No	No
	P-gp substrate	No	Yes	No	No
	CYP1A2 inhibitor	No	No	No	No
	CYP2C19 inhibitor	No	No	No	No
	CYP2C9 inhibitor	No	No	Yes	No
	CYP2D6 inhibitor	No	No	No	No
	CYP3A4 inhibitor	No	No	Yes	No
	Log Kp (skin permeation) (cm/s)	−8.25 cm/s	−5.23 cm/s	−6.28 cm/s	−8.64 cm/s
Water solubility	Log S (ESOL)	−3.27	−6.33	−3.94	−2.99
	Solubility (mg/ml)	2.34e−01 mg/ml	2.29e−04 mg/ml	4.22e−02 mg/ml	4.47e−01 mg/ml
	Solubility (mol/l)	5.39e−04 mol/l	4.69e−07 mol/l	1.15e−04 mol/l	1.03e−03 mol/l
	Class	Soluble	Poorly soluble	Soluble	Soluble
	Log S (SILICOS-IT)	−2.07	−4.28	−4.83	−3.99
	Solubility (mg/ml)	3.71e + 00 mg/ml	2.59e−02 mg/ml	5.50e−03 mg/ml	4.41e−02 mg/ml
	Solubility (mol/l)	8.55e−03 mol/l	5.31e−05 mol/l	1.49e−05 mol/l	1.02e−04 mol/l
	Class	Soluble	Moderately soluble	Moderately soluble	Soluble
Medicinal chemistry	Pains	1 alert: catechol_A	0 alert	0 alert	1 alert: catechol_A
	Brenk	1 alert: catechol	1 alert: isolated_alkene	2 alerts: beta_keto_anhydride, michael_acceptor_1	1 alert: Catechol
	Leadlikeness	No; 1 violation: MW > 350	No; 2 violations: MW > 350, XLOGP3 > 3.5	No; 2 violations: MW > 350, Rotors > 7	No; 1 violation: MW > 350
	Synthetic accessibility	5.04	6.56	2.97	5.05