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3-Fluoro-4-phenylaniline - Positive - Positive

Compound details:

Compound name: 3-fluoro-4-phenylaniline

Molecular formula: C12H10FN

Average mass: 187.21

SMILES formula: C1(=CC(=CC=C1C=2C=CC=CC=2)N)F

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 positive

Very strong evidence would be needed to overturn  both predictions.

Prediction Details:

The following prediction details were gathered:

  • Derek Nexus – Positive (plausible) prediction based on alert 352: aromatic amine or amide.
  • Sarah Nexus – Positive prediction with 25% confidence.

Expert review:

The following is an expert assessment on the evidence gathered:

Derek Nexus

  • Alert 352 has strong supporting evidence and clear rationale.
  • None of the structural restrictions detailed in the comments are relevant for 3-fluoro-4-phenylaniline.

Sarah Nexus

  • One hypothesis was Negative, but only with a 2% confidence. Four further hypotheses are all confidently Positive.
  • The training examples are relevant and consistently positive. This gives a high confidence in the prediction.

Expert call:

Having reviewed all the data, the following call has been suggested:

Positive – Derek Nexus and Sarah Nexus have both made confident positive predictions.  The alert that has fired in Derek Nexus has a clear rationale and strong supporting evidence.  The training examples in Sarah Nexus are relevant to the query compound and consistently positive.  There is no evidence available to warrant overturning either prediction.

 

 

 

 

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