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Table 2 Prevalence of the Kazius toxicophores in Sets C and D.

From: An investigation into pharmaceutically relevant mutagenicity data and the influence on Ames predictive potential

Functional group Nitro ArNH2 ArNHC(O)R ArNHMe ArNMe2 aryl-amine alkylring ArNHSO2Me unspecified
Set C D C D C D C D C D C D C D C D
# of molecules (sequential filter) 18 973 466 562 401 195 13 22 11 53 274 28 28 13 1523 4660
% of total Set 1% 15% 17% 9% 15% 3% 0% 0% 0% 1% 10% 0% 1% 0% 55% 72%
# Ames+ 8 808 91 387 45 77 1 17 3 33 49 13 1 2 162 2160
% Ames+ 44% 83% 20% 69% 11% 39% 8% 77% 27% 62% 18% 46% 4% 15% 11% 46%
  1. The % of total set is computed by sequentially filtering by substructure from left to right in the table such that a nitroaromatic molecule is labeled "Nitro" even if it has an aromatic amine substructure "ArNH2".