Add time:08/20/2019         Source:sciencedirect.com

The central role of lipophilicity in drug discovery is emphasized. Amine basicity is discussed as a function of fluorination patterns focusing on additivity effects, conformation, and specific noncovalent interactions. Modulation of effective and intrinsic lipophilicity is explored for simple partially fluorinated alkyl groups attached to aryl carbon, amine nitrogen, or ether oxygen atoms. A simple but effective polar bond-moment analysis is used to rationalize effects with due consideration of conformation and noncovalent interactions. Different lipophilicity modulation by fluorine incorporation in methoxy and homologous alkoxy groups can thus be understood. Aqueous solubility is related to effective lipophilicity and crystal lattice energy, using melting-point temperature as surrogate for the latter. Whereas clear trends emerge, correlation works best for subgroups of related compounds; furthermore, conformational flexibility appears to add unresolved scatter to the data. In vitro oxidative metabolism of all compounds with C-, N-, and O-attached partially fluorinated alkyl groups exhibit comparable trends with one uniform correlation between microsomal clearance rates and effective lipophilicity.

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