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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