摘要:

AbstractIt is shown that πPhhas a minimum theoretical value ofca.1.7 in aromatic rings. This value is attained whenever phenyl is forced into a highly non‐planar conformation, as may happen throughperi‐interactions or the heavy solvation of sterically hindering neighbouring groups. In the absence of such hindrance πPhwill be greater, and can attain values as high asca.2.6 when there is no steric hindrance to coplanarity and two hetero‐atoms can be shielded. These and a number of intermediate situations are delineated; estimates of πPhare provided for each distinct case. The effect of phenyl substitution atsp3‐carbon is discussed in similar terms. It is shown that these variations make qualitative chemical sense and can be used for predictiv

ISSN:0931-8771    

DOI:10.1002/qsar.19830020102

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

摘要:

AbstractNewly derived property equations correlate BC(DEF) coordinates with calculated molar volume and refractivity and partitioning between water and six organic solvents. A new method is described for obtaining the BC(DEF) coordinates of a molecule from available physical property data. Its application to 500 compounds indicates that the BC(DEF) intercorrelation describes the properties of large and polar molecules, such as drugs, almost as well as those of simpler molecules. The effects of an erroneous physical property value on calculated BC(DEF) coordinates are described.

ISSN:0931-8771    

DOI:10.1002/qsar.19830020103

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

摘要:

AbstractThe abilities of structurally diverse compounds to induce general anesthesia, block neutral conduction, or stabilize erythrocytes against osmotic shock are highly correlated (r>0.96) by the compounds BC(DEF) coordinates alone. Assuming that a compound whose effects are produced by a receptor‐mediated, structurally specific, mechanism would have a potency greater than that predicted by its BC(DEF) co‐ordinates, a “positive outlier exclusion” procedure for extracting such selectively acting compounds from a set of data was developed. However, its application to these three data sets yielded little evidence of specificity. These results are consistent with the view that these processes are non‐specifically mediated and mechanistically similar, except that anesthetic potency is favored by partitioning from vapor into lipid, rather than from water into lipid. The equations obtained resemble the property equation for octanol/water partitioning more than property equations for other partitioning systems. Long chain hydrocarbons are unusual, both in having unexpectedly low nerve blockade activity and in having highly negative C co

ISSN:0931-8771    

DOI:10.1002/qsar.19830020104

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

摘要:

AbstractGibbs free energies of adsorption of hydrophobic solutes at the dropping mercury electrode at zero potential and of partitioning in the system octanol/water are shown to be correlated for a number of compounds. It is suggested that polarographic adsorption data may serve as hydrophobicity parameters in QSAR work.

ISSN:0931-8771    

DOI:10.1002/qsar.19830020105

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19830020107

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19830020108

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19830020109

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY

ISSN:0931-8771    

DOI:10.1002/qsar.19830020101

出版商:WILEY‐VCH Verlag    

年代:1983

数据来源: WILEY