Table 3.

ADMET profiling of the best-selected phytochemicals.

Category	Property	Myricetin	Malvidin	Rhamnetin	Quercetin	Isorhamnetin	Okanin	Callistephin
Absorption	Caco-2 > −5.15	−5.653	−5.159	−5.109	−5.204	−5.056	−5.375	−6.196
	Pgp-Substrate	−−−	++	−−−	−−−	−−−	−−−	+
	Pgp-Inhibitor	−−−	−−−	−−−	−−−	−−−	−−−	−−−
	HIA	−−−	−−−	−−−	−−−	−−−	−−−	++
Distribution	BBB	−−−	−−−	−−−	−−−	−−−	−−−	−−
	PPB	92.77%	93.13%	96.30%	95.45%	96.24%	99.08%	89.62%
Metabolism	CYP1A2-Inhibitor	++	++	+++	+++	+++	+	−−−
	CYP1A2 substrate	−−	++	+	−−	++	−−−	−−−
	CYP2C19 inhibitor	−−−	−−−	−−−	−−−	−−	−−−	−−−
	CYP2C19 substrate	−−−	−−−	−−−	−−−	−−−	−−−	−−−
	CYP2C9 inhibitor	+	−−−	+	+	+	+	−−−
	CYP2C9 substrate	−	++	++	+	++	−	−
	CYP2D6 inhibitor	−−−	−−−	−	−	+	−−−	−−−
	CYP2D6 substrate	−−	+	−	−−	−	−−	−−
	CYP3A4 inhibitor	−−	−−	−−	−	+	−−	−−−
	CYP3A4 substrate	−−−	−−	−−−	−−	−−−	−−	−−−
Excretion	Clearance	7.716	11.093		8.284	6.991	16.361	7.971
Toxicity	AMES	−	−−	+	+	+	++	++
	hERG	−−	−−	−−−	−−−	−−−	−−−	−−−
	FDAMDD	+	+++	−	−−−	−−−	−	−−−
	H-HT	−−−	−−−	−−−	−−−	−−−	−−	−−
Category	Property	Kaempferol	Gallic Acid		Rosavin	Esculin	Robinetin	Tricin
Absorption	Caco-2 > −5.15	−4.974	−5.728		−5.406	−5.950	−5.325	−4.970
	Pgp-Substrate	−−−	−−−		−	−	−−−	+++
	Pgp-Inhibitor	−−−	−−−		−−−	−−−	−−−	−−−
	HIA	−−−	−−−		+++	++	−−−	−−
Distribution	BBB	−−−	−−−		−	++	−−−	−−−
	PPB	97.86%	53.49%		43.91%	56.10%	94.64%	91.48%
Metabolism	CYP1A2-Inhibitor	+++	−−−		−−−	−−−	++	+++
	CYP1A2 substrate	−−	−−−		−−−	−−−	−−	+++
	CYP2C19 inhibitor	−−	−−−		−−−	−−−	−−−	−−
	CYP2C19 substrate	−−−	−−−		−−−	−−−	−−−	−−−
	CYP2C9 inhibitor	+	−−		−−−	−−−	+	+
	CYP2C9 substrate	++	−−−		−−	−	−	++
	CYP2D6 inhibitor	++	−−−		−−−	−−−	−−	+
	CYP2D6 substrate	−−	−−		−−	−−	−−	++
	CYP3A4 inhibitor	+	−−−		−−−	−−−	−	+
	CYP3A4 substrate	−−−	−−−		−−−	−−−	−−−	−−
Excretion	Clearance	6.868	10.108		1.218	4.015	7.773	6.626
Toxicity	AMES	+	−−−		−−	−−	+	−
	hERG	−−−	−−−		−−−	−−−	−−−	−−
	FDAMDD	−−	−−−		−−−	−−−	−	++
	H-HT	−−−	−−		−−	−−	−−	−−−

Pgp: P-glycoprotein; HIA: Human Intestinal Absorption; BBB: Blood–Brain Barrier; PPB: Plasma protein binding. The values are represented with different symbols for prediction probability: 0–0.1 (−−−), 0.1–0.3 (−−), 0.3–0.5 (−), 0.5–0.7 (+), 0.7–0.9 (++), and 0.9–1.0 (+++). The sign ‘+++’ or ‘++’ represents the like hood of toxic or defective, while ‘−−−’ or ‘−’ represents nontoxic or appropriate. Tip: For the classification endpoints, the prediction probability values are transformed into six symbols: 0–0.1 (−−−), 0.1–0.3 (−−), 0.3–0.5 (−), 0.5–0.7 (+), 0.7–0.9 (++), and 0.9–1.0 (+++).