Animal-Free Skin Sensitization Testing: In Chemico and In Silico Integrated Approach.

Toxics · 2026 · PMC13416716 · PMID 42515150

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This shift is strongly supported by the physicochemical descriptors generated by ADMET Predictor, which revealed a clear trend: the sequential addition of caffeoyl moieties drastically increased both lipophilicity (S+logP rising from −0.398 in 3-CQA to 2.968 in 3,4,5-triCQA) and theoretical skin permeation (from 0.153 to 264.818 cm/s × 10 −7 ).

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