Tolfenamic acid - Negative - Negative
Compound name: Tolfenamic Acid
Molecular formula: C14H12ClNO2
Average mass: 261.704
SMILES formula: Clc2cccc(Nc1ccccc1C(=O)O)c2C
In Silico Assessment:
The compound was assessed using the ICH M7 functionality in Nexus (v2.1) which contains the expert rule-based system Derek Nexus (v5.0) and the statistical-based system Sarah Nexus (v2.0). The following predictions were observed:
Mapping this onto Lhasa's Decision Matrix:
Likely to conclude negative
Expert review should support this conclusion - e.g. by assessing any concerning features (misclassified, unclassified, potentially reactive...).
The following prediction details are gathered:
- Derek Nexus – Inactive with no misclassified or unclassified features.
- Sarah Nexus – Four hypotheses were found and they were all negative.
The “aniline” hypothesis indicates that similar compounds (diphenylamines or similarly substituted amines) are inactive.
The following is an expert assessment on the evidence gathered:
- No alerts fired.
- The lack of misclassified features shows that none of the features of this compound were found to be in non-alerting mutagens in the Lhasa Ames Test reference set.
- The inactive prediction also outlines the lack of unclassified features. This demonstrates that all features of the compound were found in the Lhasa Ames Test reference set.
- Structurally similar and relevant negative training examples provided. This gives a high confidence in the negative prediction.
- Visual inspection of the molecule shows no concerns.
Having reviewed all the data, the following call has been suggested:
Negative – Derek Nexus and Sarah Nexus have both made negative predictions and there is no evidence available to warrant overturning the two negative predictions.