/sup 3/H-NMR spectroscopy/computer-assisted metabolism prediction-coupling: application to tritiated compounds for in vivo studies

A computer program has recently been established which enables the prediction of potential metabolites for new compounds as well as the pathways of their formation. Thus, by combination with /sup 3/H-NMR spectroscopic determinations, the biological stability of the label of tritiated substances that have been selected for in vivo investigations can be predicted. As most tritium-labeling techniques are catalytic processes which may lead to unspecific H/Texchange, the complementary use of both methodologies is essential. Examples illustrate the value of this approach.