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

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

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%

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".

ISSN: 1758-2946