Data for: Development of a fragment-based in silico profiler for SN2 thiol reactivity and its application in predicting toxicity of chemicals towards Tetrahymena pyriformis

Published: 18-02-2020| Version 1 | DOI: 10.17632/rvgbfj5hfz.1
Steven Enoch,
David Ebbrell,
Judith Madden,
Terry Schultz,
Mark Cronin


This dataset include glutathione reactivity (RC50) and toxicity values to Tetrahymena pyriformis (IGC50) for 29 SN2 compounds activated by a carbonyl electron-withdrawing group. Calculated activation energy values (Eact) and predictions for both glutathione reactivity and toxicity to Tetrahymena pyriformis using these values are also included.