Molecular lipophilicity (LogP) is influenced by specific atomic contributions and conformations.
Molecular lipophilicity (LogP) is heavily dictated by specific atomic substitutions and conformational dynamics.
The claim is a well-established chemical principle supported by multiple retrieved papers showing that atomic composition (such as halogenation) and molecular conformation (such as macrocyclic flexibility and intramolecular bonding) directly influence LogP.
Benedetto Tiz D, D'Alì M, Iraci N, Santi C, Sancineto L. Halogen-Containing Drugs in 2025: A Record Year for the Therapeutic Use and Synthesis of FDA-Approved Small Molecules.. 2026. https://doi.org/10.3390/biom16030381
The incorporation of specific halogen substituents significantly influences molecular lipophilicity and related physicochemical properties.
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Orlandi M, Geng Y, Macchiagodena M, Pagliai M, Procacci P. Solvation Free Energies of Drug-like Molecules via Fast Growth in an Explicit Solvent: Assessment of the AM1-BCC, RESP/HF/6-31G*, RESP-QM/MM, and ABCG2 Fixed-Charge Approaches.. 2025. https://doi.org/10.1021/acs.jctc.5c00749
Solvation free energy calculations demonstrate how specific atomic charge assignments and functional group distributions directly impact partitioning behavior.
Agbaglo DA, Muñoz A, Janesko BG. Toward the Engineering of Chameleonicity: Quantum Mechanical Prediction for the Octanol/Water Distributions of Large Flexible Triazine Macrocycles.. 2026. https://doi.org/10.1021/acs.jcim.6c01285
Accounting for environment-dependent conformational changes and intramolecular hydrogen bonding is essential for accurately predicting logP and logD in flexible macrocycles.
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