Total polar surface

There are, in addition to these simple functional group filters, a number of property-based filters that may be applied. These fdters take the form of calculated metrics, such as the Lipinski Rule of Five (LRoF Hydrogen-bond donors. Hydrogen-bond acceptors, Lipophilicity, Molecular weight). Solubility, total Polar Surface Area (tPS A), Blood-brain-barrier (BBB) Permeability, calculated metabolic filters (cADMET Absorption-Distribution-Metabolism-Excretion-Toxicity) and Bioavailability. 

It is the total polar surface area (TPSA) divided by the total molecular solvent-accessible surface area (5A5/1), i.e. 

In metal deposition, the primary products form adsorbates on the electrode surface rather than a supersaturated solution. Their excess chemical potential is directly related to polarization and given by nFAE. The total excess surface energy = 2 S,o,. Otherwise, all the results described above remain valid. 

Of the physicochemical descriptors, lipophilicity (as described by clogP and Topological Polar Surface Area (TPSA) gave the strongest overall correlation to incidence of adverse in vivo outcomes, whether analyzed in terms of free or total drug threshold concentrations. In the case of free drug threshold analysis, a Random Forest statistical method indicated that there was a higher chance of a compound with TPSA <70... 

PSA Percent polar surface area of the total molecular surface area... 

Hydrogen bonding descriptors the counts of hydrogen bond acceptors (HAG) or donors (HDO) the number of polar atoms, Pjt [34] the polar surface area in (PSA) and normalized to the total surface area (%PSA) ... 

The combination of SAXS and WAXS employed here provides information not only on the total internal surface area in highly microporous systems but also on the nature and distribution of polar or non-polar molecules in the pores. The method is especially valuable in situations where the adsorption process may be slow, such as with water vapour. 

In unhomogenized dairy cream the natural phospholipids contribute to the whipping properties of the cream. However, after homogenization the particle size of the fat globules decreases, and the total fat surface area increases. This means that the interfacial concentration of polar lipids decreases because milk serum proteins adsorb at the newly formed interfaces, and the whipping properties are lost. Consequently, additional polar lipids or emulsifiers are needed to obtain good whipping properties in most industrially manufactured products. 

Figure 9.10 Hydrogen pressure drop due to depletion, concentration polarization, surface effects, transport in the palladium membrane and porous support, compared to the total hydrogen partial pressure drop, (a) H2 N2 = 50 50 (b) H2 N2 C02 = 50 25 25 ...

Log of the aqueous solubility Molecular refractivity Total negative partial charge Total positive partial charge Relative negative partial charge Relative positive partial charge Polar surface area... 

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