Impurity Prediction

Keeping Impurities in Check for a Smoother Drug Development Process

In drug development, spotting and classifying potential impurities early can make all the difference, but traditional methods rely on slow, manual analysis, costing chemists valuable time.

To accelerate research and streamline production, ChemAIRS®' AI-driven impurity prediction provides a faster, more reliable alternative.

How ChemAIRS Supports Impurity Prediction

AI-Powered Impurity Identification

ChemAIRS analyzes chemical reactions at a level comparable to an expert chemist, predicting impurity structures with over 90% accuracy. This ensures early detection, reducing the need for extensive trial-and-error analysis.

Rapid Structural Elucidation

Using AI algorithms, ChemAIRS identifies impurity structures and formation pathways within minutes, significantly improving research efficiency. What previously required hours or even days of manual work can now be done in record time.

Impurity Prediction, Tested Against Published Data

Unexpected impurities are one of the most costly problems in process chemistry. By the time it shows up in your LC trace, you are troubleshooting instead of progressing. ChemAIRS Impurity Prediction shifts that discovery earlier - mapping side-reaction pathways from your actual conditions, not from a static database lookup.

5/6

Known impurities predicted in Fostemsavir C-N coupling

6+1

All known + 1 novel safety signal in Vismodegib nitro reduction

100%

Score across both validated case studies

In two published pharmaceutical syntheses, ChemAIRS identified 5 of 6 known impurities in a Fostemsavir C-N coupling and captured all 6 in a Vismodegib nitro reduction across two condition regimes. 

CASE STUDY

Nitro Reduction

Vismodegib

Hedgehog pathway inhibitor — impurity profile shifts entirely with reaction conditions across 2 regimes

ChemAIRS Predicted - Conditions - Aware

  • Hydroxylamine (incomplete reduction)

  • Azo byproduct (dimer condensation)

  • Hydrazine (N-N coupling byproduct)

  • Des-chloro amine (over-reduction)

! Proactive safety signal: Nitroso compound flagged as nitrosamine precursor - not found in published literature
6+1 predicted Score: 100 100% captured

C-N Coupling

Fostemsavir

HIV-1 attachment inhibitor - 6 impurities found only after extensive lab condition screening

ChemAIRS Predicted - Before Any Reaction

  • Triazole regioisomers (N-2 and N-4)

  • Hydrolysis products (des-benzoyl, C7-OH)

  • DMCHDA ligand adduct

  • C-7 hydroxide displacement

5 of 6 predicted Score: 100 3 pathways
Read full case study

It also flagged an additional nitroso compound with potential nitrosamine precursor liability that the published literature had missed. In today's regulatory environment, where nitrosamine risk is under intense FDA and EMA scrutiny, that kind of proactive coverage is the difference between walking into a regulator's conversation prepared and being caught off guard. 

Walk into every regulatory conversation prepared.
See how ChemAIRS predicts impurities from your actual reaction conditions.

Real-World Application in Impurity Studies

ChemAIRS' predictive capabilities were tested against literature data on the tachykinin receptor antagonist TKA731, where impurity formation during BOC group deprotection was analyzed.

Traditionally, resolving these impurities required purification and extensive characterization, such as NMR spectroscopy. With ChemAIRS, the formation routes and impurity structures were predicted within minutes, dramatically reducing research time.

Read the study