Citral Induced Apoptosis through Modulation of Key Genes Involved in Fatty Acid Biosynthesis in Human Prostate Cancer Cells: In Silico and In Vitro Study

Table 2

ADMET characteristic of cis-citral and trans-citral.

Molecule	Molecular weight	Log Po/w	Plasma protein binding (%)	Human intestine absorption (%)	CYP2D6	Toxicity (R)	Blood-brain barrier	Lipinski’s violations
cis-citral (neral)	154.25	2.74	100	100	Noninhibitor	−	6.7413	Nil
trans-citral (geranial)	152.23	2.71	100	100	Noninhibitor	+	2.00829	Nil

Log P_o/w: octanol/water partition coefficient; PPB: plasma protein binding (<90% is weakly bound chemicals and >90% is strongly bound chemicals); HIA: human intestinal absorption (0∼20% is poorly absorbed, 20∼70% is moderately absorbed, and 70∼100% is well absorbed); toxicity: rodent carcinogenicity (R: Rat, + is noncarcinogen and–is carcinogen); BBB: blood-brain barrier activity in CNS (>2.0 is high absorption, 2.0 ∼ 0.1 is middle absorption, and <0.1 is low absorption).