Understanding the toxicity of serotonergic tryptamines is becoming increasingly important from both clinical and forensic perspectives, yet experimental data for these compounds remain extremely limited. Despite their growing medical relevance and widespread non-medical use, there is still no systematic evaluation of their toxicological risks. This study presents the first comprehensive in...
A multi-platform in silico workflow was applied to characterize the ADME profile of the methoxy-substituted phencyclidines 3-MeO-PCP and 4-MeO-PCP for clinical toxicological and forensic use. Predictions from ACD/Percepta, SwissADME, pkCSM, ADMETlab 3.0, DruMAP 2.0 and XenoSite were triangulated under OECD (Q)SAR principles with explicit applicability-domain checks. Both analogues were...
Phencyclidine (PCP), historically known as "angel dust," and its analogues (3-HO-PCP, 3-MeO-PCP, 4-MeO-PCP, 3-HO-PCE, 3-MeO-PCE, 4-MeO-PCE) are dissociative new psychoactive substances with high abuse potential and limited experimental safety data. An integrated in silico workflow (STopTox, admetSAR 3.0, ADMETlab 3.0, ACD/Labs Percepta, Toxtree, ProTox 3.0, OCHEM, TEST, VEGA QSAR) was applied...