Balancing Favourable Drug-Likeness Against Respiratory and Renal Liabilities: An Integrated In Silico ADME–Toxicity Profile of a Novel 3-{[2-(Formimidoylamino)ethyl]sulfanyl}-6-(1-methoxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl fluoride

Abstract

This study presents an integrated in silico assessment of 3-{[2-(Formimidoylamino)ethyl]sulfanyl}-6-(1-methoxyethyl)-4-methyl-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carbonyl fluoride using SwissADME and ProTox 3.0. Early drug discovery increasingly uses computational ADME and toxicity models to identify potential liabilities before committing experimental resources. However, computational outputs are model-dependent and should be interpreted as hypotheses. SwissADME calculated a molecular weight of 329.39 g/mol and topological polar surface area (TPSA) of 107.79 Ų and predicted a consensus logP of 1.14 and aqueous solubility estimates ranging from 1.72 to 7.59 mg/mL. High gastrointestinal absorption, absence of predicted blood-brain barrier permeation, and P-glycoprotein substrate status were predicted. The compound passed the Lipinski, Ghose, Veber, Egan, and Muegge filters in the SwissADME output; the platform reported no PAINS alerts and three Brenk alerts. ProTox 3.0 predicted an acute oral LD₅₀ of 5000 mg/kg (toxicity Class 5), with an average similarity of 67.56 per cent and a reported prediction accuracy of 68.07 per cent. Respiratory toxicity and nephrotoxicity were predicted active with probabilities of 0.72 and 0.55, respectively, while clinical and nutritional toxicity were also predicted active. Most other reported organ-level endpoints, including hepatotoxicity, neurotoxicity and cardiotoxicity were predicted inactive within the tested model space. Tox21 pathway and molecular initiating event outputs were broadly inactive, and SwissADME predicted no inhibition of the major CYP isoforms assessed. These findings identify potentially useful drug-likeness and disposition signals but do not establish efficacy, safety, therapeutic suitability, or clinical risk-benefit. The highest-priority experimental questions are molecular identity, purity and stability. Broader CYP and toxicological investigations should then determine whether the computational signals persist under experimental conditions.