ADMET Profiling of a Mitochondria-Focused Compound Library: Physicochemical Baselines, Membrane Permeability Classification, and Tier-Based Filtering for AI-Driven Drug Discovery

Data deposit accompanying the manuscript: ADMET Profiling of a Mitochondria-Focused Compound Library: Physicochemical Baselines, Membrane Permeability Classification, and Tier-Based Filtering for AI-Driven Drug Discovery This dataset contains ADMET baseline profiles for 201 mitochondrial therapeutic compounds across 25 targets, including physicochemical property distributions (molecular weight, LogP, TPSA, HBD, HBA, rotatable bonds), membrane permeability classifications, mitochondria-specific anomaly identification (TPP+ conjugate misclassification), and comparative benchmarking against published ADMET prediction tools (SwissADME, pkCSM, ADMETlab). Constraint thresholds derived from empirical distributions are provided as numerical values for reproducibility. Patent pending: US Provisional Application 64/018,624, filed March 27, 2026. This deposit contains ADMET baseline data only. Manuscript series: DrugSynth AI / MitoCorex — Computational Drug Discovery for Mitochondrial Diseases (10 manuscripts).