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Tolfenamic acid - Negative - Negative

Compound Details

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 (version 2.1.0) which contains the expert rule-based system Derek Nexus (version 5.0.1) and the statistical-based system Sarah Nexus (version 2.0.1). The following predictions were observed:

 

 

 

 

 

 

* The compound was assessed for mutagenicity in vitro only.

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...).  

Prediction Details:

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.

Expert review:

The following is an expert assessment on the evidence gathered:

Derek Nexus

  • 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.

Sarah Nexus

  • 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.

Expert call:

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.

 

 

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