title: Molecular lipophilicity potential by CLIP, a reliable tool for the description of the 3D distribution of lipophilicity: application to 3-phenyloxazolidin-2-one, a prototype series of reversible MAOA inhibitors.
abstract: The capacity factor of eleven derivatives belonging to a prototype series of 3-phenyloxazolidin-2-one, reversible MAO inhibitors, was measured and compared to the calculated log Pcalc using the CLIP package. We demonstrate that this Molecular Lipophilicity Potential (MLP) approach is a valuable tool to estimate log Pcalc of such compounds.
authors.affiliation: Laboratoire de Chimie Moléculaire Structurale, Facultés Universitaires Notre-Dame de la Paix, Namur, Belgium. ooms@scf.fundp.ac.be
authors.forename: F
authors.initials: F
authors.lastname: Ooms
authors.forename: J
authors.initials: J
authors.lastname: Wouters
authors.forename: S
authors.initials: S
authors.lastname: Collin
authors.forename: F
authors.initials: F
authors.lastname: Durant
authors.forename: S
authors.initials: S
authors.lastname: Jegham
authors.forename: P
authors.initials: P
authors.lastname: George
mesh_terms: D002851:Chromatography, High Pressure Liquid; D018360:Crystallography, X-Ray; D008055:Lipids / Q000737:chemistry*; D008956:Models, Chemical; D008996:Monoamine Oxidase Inhibitors / Q000138:chemical synthesis* / Q000737:chemistry*; D010080:Oxazoles / Q000138:chemical synthesis* / Q000494:pharmacology; D012044:Regression Analysis; D013329:Structure-Activity Relationship; D013499:Surface Properties
chemical_list: D008055:Lipids; D008996:Monoamine Oxidase Inhibitors; D010080:Oxazoles