We discuss a comprehensive characterization of the chemical space of the recently updated FEMA GRAS list of flavoring substances (discrete chemical entities). A broad range of criteria was employed including distribution of molecular properties, rings, atoms counts and fingerprint-based structural diversity using chemoinformatic approaches used to characterize compound databases. The flavor chemicals were compared to large compound databases of natural products, approved drugs and commercial molecules used in drug discovery campaigns. This study represents one step towards the systematic exploration of possible secondary benefits of flavor ingredients, such as those relating to health and wellnes.

Chemical space characterization of GRAS flavor chemicals

245th National Meeting (2013)

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