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Physico-chemical analysis, systematic benchmarking, and toxicological aspects of the JWH aminoalkylindole class-derived synthetic JWH cannabinoids

We are presenting the results obtained by computing different toxicity indices for some of the newest JWH synthetic cannabinoids, by using (Q)SAR models, ADME(T) predictions, simulations of NMR spectral techniques and other different computational dedicated software packages and forensic analytical tools. We have examined the main physical and chemical properties and evaluated the behavioral neurotoxicity and pharmacokinetic profile of 16 aminoalkylindole class-derived synthetic cannabinoids JWH as compared to the Delta-9-tetrahydrocannabinol (Δ9-THC), which was chosen as a standard compound. For this purpose, the geometries of the molecules have been optimized by using the AM1 semi-empirical quantum method. The conclusions of a comparative analysis of the toxicities of synthetic and natural cannabinoids are presented.