LogP measures the logarithm of ration between the concentration of a compound in a non-polar solvent and in water. It is common practice to measure this using octanol (PubChem 2003) as the non-polar solvent. Mathematically LogP is defined like \[\text{LogP} = \log \frac{[\text{Drug}]_{\text{non-polar}}}{[\text{Drug}]_{\text{water}}}\]

LogP and PSA are two key parameters that provide valuable insights into a compound’s lipophilicity and polar surface area. Optimizing the LogP value enables molecules to have the correct balance between permeability and bioavailability, while controlling the PSA helps in enhancing target interactions and reducing off-target effects.

Adding the calculated LogP (ClogP) to the QSAR equation gave more accurate results, essentially adding a lipophilicity term to the hydrogen bonding and polarity terms inherent in PSA. The advantage to Clark’s QSAR equation is that by using a single conformer is fast and easy to calculate LogBBB and thus predict whether a molecule may pass the ...

The polar surface area (PSA) is defined as the surface sum over all polar atoms, (oxygen, nitrogen, sulfur and phosphorus), including also attached hydrogens. PSA is a commonly used medicinal chemistry metric for the optimisation of cell permeability.

The PSA can be obtained on the basis of logP app, which represents the permeability through a monolayer of cells expressed in cm/s. To employ this technique, we first need to synthesize the molecule and test the permeability.

Molecular physical properties play an important role in aiding our understanding of the behavior of compounds in the real world. The values of molecular physical properties such as logP, logD, solubility, and pKa can help us evaluate and predict the likely behavior of …

Which properties can best differentiate high/low developability? A balanced view of molecule properties? Rule‐of‐Five: help or hindrance? Too lax? Applied too widely? – Not a ‘drug‐like’ score! Do property rules apply to all chemical space? Can general ‘global’ models compete with more specific ‘local’ models?

Octanol-water partition coefficient logP is used in QSAR studies and rational drug design as a measure of molecular hydrophobicity. Hydrophobicity affects drug absorption, bioavailability, hydrophobic drug-receptor interactions, metabolism of molecules, as well as their toxicity.

LogP¶ The XLOGP algorithm ( [Wang-R-1997] ) is provided because its atom type contribution allows calculation of the XLogP contribution of any fragment in a molecule and allows minimal corrections in a simple additive form to calculate the LogP of any molecule made from combinations of fragments.

LogP (octanol/water partition coefficient) LogP is calculated by the methodology developed by Molinspiration as a sum of fragment-based contributions and correction factors. Method is very robust and is able to process practically all organic, and most organometallic molecules.