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Table 6 Selected pharmacokinetic parameters of capecitabine and its derivatives

From: Non-covalent interactions involving halogenated derivatives of capecitabine and thymidylate synthase: a computational approach

Parameters Capecitabine D1 D2 D3 D4
Blood brain barrier + (0.6064) + (0.5585) + (0.5248) + (0.5162) + (0.5000)
Human intestinal absorption + (0.9513) + (0.9569) + (0.9524) + (0.9322) + (0.7879)
P-glycoprotein inhibitor Non-inhibitor (0.7514) Non-inhibitor (0.6987) Non-inhibitor (0.6305) Non-inhibitor (0.5777) Non-inhibitor (0.6890)
CYP450 2C9 Inhibitor Non-inhibitor (0.7673) Non-inhibitor (0.7421) Non-inhibitor (0.7490) Non-inhibitor (0.7585) Non-inhibitor (0.7696)
Human ether-a-go–go-related (hERG) gene inhibition Non-inhibitor (0.7124) Non-inhibitor (0.6884) Non-inhibitor (0.7261) Non-inhibitor (0.7313) Non-inhibitor (0.7409)
Acute oral toxicity III III III III III
Rat acute toxicity, LD50 (mol/kg) 2.4690 2.4907 2.4453 2.4229 2.4365
Ki at 298 K (nM) 3116.86 635.71 753.50 1242.24 1834.69
  1. Probability values related to each of the parameters are given in the parenthesis