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In chemistry, polarity is a separation of electric charge leading to a molecule or its chemical groups having an electric dipole moment, ...
The polar surface area (PSA) or topological polar surface area (TPSA) of a molecule is defined as the surface sum over all polar atoms or molecules, primarily oxygen and nitrogen, also including their attached hydrogen atoms. PSA is a commonly used medicinal chemistry metric for the
Likewise, it is used to calculate lipophilic efficiency in evaluating the quality of research compounds, where the efficiency for a compound is defined as its potency, via measured values of pIC 50 or pEC 50, minus its value of log P. [27] Drug permeability in brain capillaries (y axis) as a function of partition coefficient (x axis) [28]
Molecular geometry influences several properties of a substance including its reactivity, polarity, phase of matter, color, magnetism and biological activity. [1] [2] [3] The angles between bonds that an atom forms depend only weakly on the rest of molecule, i.e. they can be understood as approximately local and hence transferable properties.
Polarizability usually refers to the tendency of matter, when subjected to an electric field, to acquire an electric dipole moment in proportion to that applied field. It is a property of particles with an electric charge.
The Taft equation is often employed in biological chemistry and medicinal chemistry for the development of quantitative structure–activity relationships (QSARs). In a recent example, Sandri and co-workers [13] have used Taft plots in studies of polar effects in the aminolysis of β-lactams.
In 1899, Charles Ernest Overton and Hans Horst Meyer independently proposed that the tadpole toxicity of non-ionizable organic compounds depends on their ability to partition into lipophilic compartments of cells. They further proposed the use of the partition coefficient in an olive oil/water mixture as an estimate of this lipophilic ...
Its principal utility is that it provides simple predictions of phase equilibrium based on a single parameter that is readily obtained for most materials. These predictions are often useful for nonpolar and slightly polar (dipole moment < 2 debyes [citation needed]) systems without hydrogen bonding. It has found particular use in predicting ...