CNS Compound Library

Fundamental physico-chemical features required for optimal brain exposure of successful CNS drugs have been extensively studied in an attempt to define the attributes related to their ability to penetrate the blood-brain barrier (BBB) and exhibit CNS activity. On the other hand, BBB penetration may be a liability for many of the non-CNS drug targets, and a clear understanding of the physicochemical and structural differences between CNS and non-CNS drugs may assist both research areas.

Reaxense has designed its CNS Compound Library (6,492 molecules) applying both the hard cutoffs crucial for CNS-related drugs as well as prospective alignment of drug-like attributes such as high permeability, low P-gp efflux liability, low metabolic clearance, and high safety for each molecule.


  • 6,492 drug-like molecules with predicted BBB permeability
  • Each compound has high CNS Multiparameter Optimization score
  • No pan-assay interference (PAINS) compounds
  • Compounds with reactive and toxic groups filtered out
  • High diversity over the library
  • Purity >90%; spectral data available

Product Sheet (PDF)

Product sheet with detailed description is available in PDF format

Reaxense CNS Compound Library

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This library is available in structure-data file format (SDF) or other common formats such as XLS, CSV, PDF. Please contact us to obtain this library as well as information on price and delivery.

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 The compounds are in stock for prompt delivery. Cherry-picking is available.