Psychedelic Drugs Rediscovered-In Silico Study of Potential Fetal Exposure to Analogues of Psychedelic Drugs During Pregnancy.
Molecules (Basel, Switzerland) January 8, 2026 Anna W Sobańska, Andrzej M Sobański, Elżbieta Brzezińska 1 citation
Most of 250 compounds from three chemical families (ergolines, tryptamines, and phenylethylamines), including ketamine and serotonergic psychedelics, are likely to cross the human placenta easily, primarily by passive diffusion. A multivariate model based on drug-likeness, Caco-2 membrane permeability, protein binding, volume of distribution, and heteroatom count predicted this passage. Atomic contributions from Morgan fingerprinting suggest that carbonyl, hydroxyl, nitro-, and phosphoryloxy groups promote placental transport, while rigid polycyclic structures, bulky alkyl/aryl groups, and halogens restrict it. All compounds are expected to be synthetically accessible, raising concerns about illegal drug production and the need for further in silico pharmacological study.