Interaction of Povidone with Aromatic Compounds VI: Use of Partition Coefficients (log Kd) to Correlate with log P Values and Apparent Kd Values to Express the Binding as a Function of ph and pka

1987 ◽  
Vol 76 (10) ◽  
pp. 817-820 ◽  
Author(s):  
J.A. Plaizier-Vercammen
Keyword(s):  
Aromatic Compounds ◽  
Partition Coefficients ◽  
Log P ◽  
P Values ◽  
Kd Values

scholarly journals A comparative study concerning chromatographic retention and computed partition coefficients of some precursors of peraza crown ethers

2010 ◽  
Vol 8 (6) ◽  
pp. 1203-1209 ◽  
Author(s):  
Cristina Onişor ◽  
Gabriela Blăniţă ◽  
Maria Coroş ◽  
Monica Bucşa ◽  
Mircea Vlassa ◽  
...  
Keyword(s):  
Comparative Study ◽  
Crown Ethers ◽  
Partition Coefficients ◽  
High Performance ◽  
Correlation Coefficients ◽  
Reversed Phase ◽  
Neural Network Modeling ◽  
Log P ◽  
Chromatographic Retention ◽  
P Values

AbstractRetention indices for some precursors of peraza crown ethers were determined by reversed phase high-performance thin layer chromatography on RP-18 plates with methanol-water in different volume proportions as mobile phase. The Log P values for the same compounds were calculated using different computer programs: SciQSAR, SciLogP, Chem3D Ultra 8.0, XLOGP (based on atom contributions), Chemaxon and KOWWIN (based on atom/fragment contributions), cLogP (based on fragmental contributions), ALOGPS and IAlogP (based on atom-type electrotopological-state indices and neural network modeling). A comparative study concerning lipophilic parameters (RM0, b and ϕ0) and computed partition coefficients has been developed. Taking into account the correlation coefficients between determined and calculated Log P values, it seems that RM0 and b are less suitable than ϕ0 for estimating lipophilicity of the compounds investigated, and cLogP and ALOGPS provide the best correlations with experimental values.

scholarly journals Evaluation of log P, pKa, and log D predictions from the SAMPL7 blind challenge

2021 ◽  
Author(s):  
Teresa Danielle Bergazin ◽  
Nicolas Tielker ◽  
Yingying Zhang ◽  
Junjun Mao ◽  
M. R. Gunner ◽  
...  
Keyword(s):  
Free Energy ◽  
Partition Coefficients ◽  
Physical Property ◽  
Rational Drug Design ◽  
Log P ◽  
Prediction Methods ◽  
Research Groups ◽  
Reasonable Accuracy ◽  
Statistical Assessment ◽  
Rational Drug

AbstractThe Statistical Assessment of Modeling of Proteins and Ligands (SAMPL) challenges focuses the computational modeling community on areas in need of improvement for rational drug design. The SAMPL7 physical property challenge dealt with prediction of octanol-water partition coefficients and pKa for 22 compounds. The dataset was composed of a series of N-acylsulfonamides and related bioisosteres. 17 research groups participated in the log P challenge, submitting 33 blind submissions total. For the pKa challenge, 7 different groups participated, submitting 9 blind submissions in total. Overall, the accuracy of octanol-water log P predictions in the SAMPL7 challenge was lower than octanol-water log P predictions in SAMPL6, likely due to a more diverse dataset. Compared to the SAMPL6 pKa challenge, accuracy remains unchanged in SAMPL7. Interestingly, here, though macroscopic pKa values were often predicted with reasonable accuracy, there was dramatically more disagreement among participants as to which microscopic transitions produced these values (with methods often disagreeing even as to the sign of the free energy change associated with certain transitions), indicating far more work needs to be done on pKa prediction methods.

Rm values of phenols. Their relation with log P values and activity

1975 ◽  
Vol 18 (9) ◽  
pp. 868-873 ◽  
Author(s):  
G. L. Biagi ◽  
O. Gandolfi ◽  
M. C. Guerra ◽  
A. M. Barbaro ◽  
G. Cantelli-Forti
Keyword(s):  
Log P ◽  
P Values

Apparent octanol/water partition coefficients of pentachlorophenol as a function of pH

1982 ◽  
Vol 60 (16) ◽  
pp. 2104-2106 ◽  
Author(s):  
Klaus L. E. Kaiser ◽  
Ilze Valdmanis
Keyword(s):  
Aqueous Solution ◽  
Ionic Strength ◽  
Partition Coefficient ◽  
Linear Function ◽  
Partition Coefficients ◽  
Extreme Values ◽  
Log P ◽  
Water Partition Coefficient ◽  
Non Linear ◽  
Good Agreement

The apparent 1-octanol/water partition coefficient (log PApp) of pentachlorophenol (PCP) varies in non-linear function with pH of the aqueous solution. In the range of pH 1.2 to 13.5 extreme values of log PApp 4.84 at pH 1.2 and log PApp 1.3 at pH 10.5 were observed. In the alkaline regime, log PApp increases strongly with the ionic strength. The ion-corrected partition coefficient of PCP was found to be log P 5.05 in good agreement with literature values.

scholarly journals Preparation and Hydro-Lipophilic Properties of Selected Novel Chlorinated and Brominated N-Arylcinnamamides

Proceedings ◽  
2019 ◽  
Vol 41 (1) ◽  
pp. 11
Author(s):  
Tomas Strharsky ◽  
Timotej Jankech ◽  
Jiri Kos ◽  
Kristina Maricakova ◽  
Andrea Pramukova ◽  
...  
Keyword(s):  
High Performance ◽  
Chemical Structure ◽  
Antimicrobial Agents ◽  
Reversed Phase ◽  
Log P ◽  
Organic Modifier ◽  
Chromatography Method ◽  
P Values ◽  
Liquid Chromatography Method ◽  
Derivatives Of

A series of six di- and tri-halogenated N-arylcinnamanilides designed as anti-inflammatory and antimicrobial agents was prepared and characterized. Since it is known that lipophilicity significantly influences the biological activity of compounds, the hydro-lipophilic properties of these di- and tri-substituted N-arylcinnamanilides were investigated in the study. All the discussed derivatives of cinnamic acid were analyzed using the reversed-phase high performance liquid chromatography method to measure lipophilicity. The procedure was performed under isocratic conditions with methanol as an organic modifier in the mobile phase using an end-capped non-polar C18 stationary reversed-phase column. In the present study, the correlations between the logarithm of the capacity factor k and log P/Clog P values calculated in various ways as well as the relationships between the lipophilicity and the chemical structure of the studied compounds are discussed.

scholarly journals The distance to the Large Magellanic Cloud from first overtone RR Lyrae variables

2004 ◽  
Vol 193 ◽  
pp. 180-183
Author(s):  
A.V. Muzzin ◽  
C.M. Clement ◽  
D.R. Alves ◽  
Keyword(s):  
Fourier Coefficients ◽  
Large Magellanic Cloud ◽  
Light Curves ◽  
Log P ◽  
Distance Modulus ◽  
P Values ◽  
Rr Lyrae ◽  
Visual Distance ◽  
Bona Fide ◽  
Absolute Magnitudes

AbstractFourier coefficients have been derived for the V and R light curves of 330 bona fide RR Lyrae first-overtone (RR1) pulsators in 16 MACHO fields near the bar of the LMC. We use the Fourier phase parameter ɸ31 and log P values to select a subsample of these stars which are similar to the RR1s in the Galactic globular cluster M5. Assuming that the M5-like stars in the LMC have absolute magnitudes comparable to the HB stars in M5, we use independent studies to derive their mean absolute V magnitude and compute a visual distance modulus of μLMC = 18.43 ± 0.06 (statistical) ±0.16 (systematic). By selecting stars on the basis of their light curve parameters, we are able to derive a distance modulus that does not depend on the somewhat poorly determined Mv – [Fe/H] relation for RR Lyr stars.

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