Polar Surface Area PSA

GIT gastrointestinal tract PSA polar surface area log P octanol/water partition coefficient. [Pg.37]

ClogP, computed logP (octanol-water partition coefficient of neutral species) HBA, number of H-bond acceptors HBD, number of H-bond donors MW, molecular weight PSA, polar surface area RNG, number of rings RTB, number of rotatable bonds. [Pg.33]

Considering the importance of the surface interactions of solute and solution, Bergstrom developed partitioned total surface area (PTSA) as an extension of PSA (polar surface area) [20], PTSA calculates surface areas corresponding to particular types of atoms (i.e., sp, sp2, and sp3 hybridized... [Pg.248]

PSA Polar surface area (dynamic or static - calculated from 2D or 3D... [Pg.53]

The following abbreviations are used R2 -coefficient of determination, Ntr and Nte - number of compounds in training set and test set, Rapp -apparent permeability, Pf-cellular permeability, active trp - active transport, PWASA - polar water accessible surface area, PSA - polar surface area,... [Pg.1030]

Fig. 22.4 Molecular properties can be divided into experimental (subdivided into biological and physicochemical) and in silico (subdivided into structural and substructural) properties, physicochemical and biological properties. Examples of experimental data are IC50 (binding affinity), MIC (antibacterial minimum inhibition concentration), LD50 (lethal dose), Vd (volume of distribution), F% (bioavailability), pKg (ionization constant), log P (partition coefficient from shake flask determination), log kn,(lipophilicity from HPLC measurement), A (hydrogen bond capability), solubility. Examples of calculated properties, either for whole molecule or for substituents or buildings blocks, are MW (molecular weight), MR (molar refractivity), molecular volume, PSA (polar surface area), HA (number of H-bond acceptors), HD (number of H-bond donors), CLOGP (calculated log P values), L (substituent length), B5 (substituent width), cr (Hammett constant), F, R (field and resonance parameters), TT (Hansch constant), f (hydrophobic fragmental constant).

$Fig. 22.4 Molecular properties can be divided into experimental (subdivided into biological and physicochemical) and in silico (subdivided into structural and substructural) properties, physicochemical and biological properties. Examples of experimental data are IC50 (binding affinity), MIC (antibacterial minimum inhibition concentration), LD50 (lethal dose), Vd (volume of distribution), F% (bioavailability), pKg (ionization constant), log P (partition coefficient from shake flask determination), log kn,(lipophilicity from HPLC measurement), A (hydrogen bond capability), solubility. Examples of calculated properties, either for whole molecule or for substituents or buildings blocks, are MW (molecular weight), MR (molar refractivity), molecular volume, PSA (polar surface area), HA (number of H-bond acceptors), HD (number of H-bond donors), CLOGP (calculated log P values), L (substituent length), B5 (substituent width), cr (Hammett constant), F, R (field and resonance parameters), TT (Hansch constant), f (hydrophobic fragmental constant).$

MW molecular weight HAC heavy atom count PSA polar surface area logD logarithm of octanol-water partitioning coefficient (typically measured at pH 7.4) CL,n unbound intrinsic clearance (apparent intrinsic clearance divided by fraction unbound) log 10-base logarithm In natural logarithm, a) value ofln(lO) RT- IA. [Pg.460]

Figure 23.5 Physicochemical properties of all reported actives (logS predicted solubility PSA polar surface area).

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