+ Site Statistics
References:
54,258,434
Abstracts:
29,560,870
PMIDs:
28,072,757
+ Search Articles
+ Subscribe to Site Feeds
Most Shared
PDF Full Text
+ PDF Full Text
Request PDF Full Text
+ Follow Us
Follow on Facebook
Follow on Twitter
Follow on LinkedIn
+ Translate
+ Recently Requested

Calculation of hydrophobic constant (log P) from pi and f constants



Calculation of hydrophobic constant (log P) from pi and f constants



Journal of Medicinal Chemistry 18(9): 865-868



The highest level of confidence can be placed in calculated log P values when (1) the log P of a parent solute is known, (2) pi constants for the required substituent(s) are available, and (3) the substituents either do not have an effect on groups already present in the parent or else this effect has been previously determined. In some instances there are no values available for any related structures which could serve as a parent; then, rather than substitute groups for hydrogen, it is easier to begin "from scratch", as suggested by Nys and Rekker, and assemble the structure from fragments, each of which has been assigned a hydrophobic value. In the present paper some new log P values for the lower alkanes and the inert gases are analyzed with the view of separating hydrophobic effects according to volume (including branching and flexibility) and polarity. Modified fragment values appear to enable reliable calculations to be made for a wider range of structures than was possible with the originally proposed constants.

(PDF emailed within 0-6 h: $19.90)

Accession: 026188442

Download citation: RISBibTeXText

PMID: 1159707

DOI: 10.1021/jm00243a001


Related references

Adsorption chromatography on cellulose part iii calculation of hydrophobic fractional constants. Hutchens, T W (Ed ) Ucla (University Of California-Los Angeles) Symposia on Molecular And Cellular Biology New Series, Vol 80 Protein Recognition Of Immobilized Ligands; J T Baker-Ucla Colloquium, Santa Fe, New Mexico, Usa, December 2-7, 1987 Xviii+344p Alan R Liss, Inc : New York, New York, Usa Illus 179-192, 1989

An extension of the f-fragment method for the calculation of hydrophobic constants (log P) of conformationally defined systems. Journal of Medicinal Chemistry 26(12): 1760-1764, 1983

The partition coefficient of protonated anti histamines its calculation and interpretation in terms of hydrophobic fragmental constants. Helvetica Chimica Acta 61(7): 2530-2537, 1978

Dissociation constant and solubility of rastinon, Hoechst; nomogram for general use for the calculation of dissociation constants. Archiv der Pharmazie und Berichte der Deutschen Pharmazeutischen Gesellschaft 291/63(10): 531-536, 1958

Steric substituent constant s based on molecular mechanics calculation. II. Directionally weighted steric constants and their application to the analysis of the steric course of reactions. Journal of Physical Organic Chemistry 8(12): 791-798, 1995

A theoretical model for calculation of the rate constant of enzyme-substrate complex formation. I. Calculation of rate constant in the case of motionless enzyme molecule without nonspecific intermolecular forces. Acta Biochimica et Biophysica; Academiae Scientiarum Hungaricae 8(3): 153-160, 1973

On calculation of rate and dissociation constants from kinetic constants for the Ordered Bi Bi mechanism of liver alcohol dehydrogenase. Archives of Biochemistry and Biophysics 156(1): 112-114, 1973

Reactions of carbocations with water and azide ion: calculation of rate constants from equilibrium constants and distortion energies using No Barrier Theory. Journal of Physical Organic Chemistry 17(6-7): 548-559, 2004

Further studies an the extended Hammett equation comprising the hydrophobic constant: Reactivity data for benzoic acids, arylacetic acids, β-arylpropionic acids, trans- and cis-cinnamic acids, methyl benzoates; dissociation constants, DDM reaction and alkaline hydrolysis in various water-organic solvent mixtures. Collection of Czechoslovak Chemical Communications 55(1): 119-135, 1990

Calculation of the gastric absorption rate constants of 5-substituted barbiturated through the Rm values of substituent deltaRm constants in reversed-phase partition chromatography. Journal of Pharmacokinetics and Biopharmaceutics 3(2): 115-141, 1975

Calculation of the gastric absorption rate constants of 5 substituted barbiturates through the r m values or substituent delta r m constants in reversed phase partition chromatography. Journal of Pharmacokinetics & Biopharmaceutics 3(2): 115-142, 1975

A two force-constant model for complexes B⋯M-X (B is a Lewis base and MX is any diatomic molecule): Intermolecular stretching force constants from centrifugal distortion constants D(J) or Δ(J). Journal of Chemical Physics 144(7): 074308, 2016

Physical characteristics of technetium 99m calculation of average beta energy specific gamma ray constant and equilibrium absorbed dose constant. International Journal of Applied Radiation & Isotopes 26(1): 35-37, 1975

Application of MNDO Approximation to the Calculation of Nuclear SpinSpin Coupling Constants. I. Substituent Effect on 1H13C Coupling Constants Methane Derivatives. Magnetic Resonance in Chemistry 34(5): 348-350, 1996

Application of thermic constants in the control of cattle tick boophilus microplus 1. thermic constants calculation. Revista de Salud Animal 7(2): 141-148, 1985