Isopropyl Caffeate: A Caffeic Acid Derivative—Antioxidant Potential and Toxicity

Table 3

Sorting properties ADMET, calculated in software admetSAR, for isopropyl caffeate.

Model	Isopropyl caffeate
Absorption
Hematoencephalic barrier	BBB−
Intestinal absorption man	HIA+
Permeability to Caco-2	Caco-2+
Substrate of glycoprotein-P	S
Inhibitor of glycoprotein-P	NI
Renal transport of organic cations	NI
Distribution and metabolism
Substrate CYP450 2C9	NS
Substrate CYP450 2D6	NS
Substrate CYP450 3A4	NS
Inhibitor CYP450 1A2	NI
Inhibitor CYP450 2C9	NI
Inhibitor CYP450 2D6	NI
Inhibitor CYP450 2C19	NI
Inhibitor CYP450 3A4	NI
CYP inhibitor promiscuity	Low
The excretion and toxicity
HERG	IF
Toxicity in Ames test	NT
Carcinogen	NC
Biodegradation	Prone to degradation
Acute oral toxicity	III
ADMET profile prediction—regression
Aqueous solubility	−2.7631 (LogS)
Permeability to Caco-2	0.2988 (LogPapp, cm/s)
Toxicity
Acute oral toxicity (rats)	1.8847 (LD50, mol/kg)

+ (permeates); NI: does not inhibit; NS: not substrate; S: substrate; I: inhibits; IF: weak inhibitor; NT: not toxic; NC: not a carcinogen; HERG: gene related to light-a-go-go human.