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Table 4 ADME-Tox prediction

From: Computational identification and binding analysis of orphan human cytochrome P450 4X1 enzyme with substrates

ADME-Tox Arachidonic acid Anandamide
Solubilitya H2O (mg mL−1) 0.01 0.55
LogDb pH 1.7 (stomach) 6.75 6.18
LogDb pH 4.6 (duodenum) 6.57 6.18
LogDb pH 6.5 (jejunum, ileum) 5.14 6.18
LogDb pH 7.4 (blood) 4.26 6.18
LogDb pH 8.0 (colon) 3.69 6.18
% oral bioavailabilityc >30 >30
Absorptiond (cm s−1) 7.51x10−4 7.2x10−4
Distributione (L kg−1) 0.5 3.96
Ames testf 0.84 0.84
Prob. of Blood effectg 0.47 0.52
Prob. of Cardiovascular system effectg 0.07 0.30
Prob. of gastrointestinal system effectg 0.04 0.07
Prob. of kidney effectg 0.69 0.75
Prob. of liver effectg 0.33 0.32
Prob. of lung effectg 0.79 0.70
  1. aCalculates compound’s solubility in a buffer at a specified pH value.
  2. bCalculates logarithm of the apparent octanol–water partition coefficient D at various pH.
  3. cEstimates the probability of a compounds bioavailability being above 30 and 70%.
  4. dEstimates human jejunum permeability.
  5. eCalculates the apparent volume of distribution for a compound in L kg-1.
  6. fTest for assessing mutagenic properties of the compounds.
  7. gEstimates probability of blood, gastrointestinal system, kidney, liver and lung effect at therapeutic dose range.