Topological approach to quantifying molecular lipophilicity of heterogeneous set of organic compounds.
The lipophilicity of the large set of organic compounds is investigated using distance-based topological indices. The results have shown that molecular lipophilicity can be modeled in multi-parametric model in that W, 1 chi, B, J and logRB along with indicator parameters are involved. The results are discussed critically.
Agrawal
Vijay K
VK
QSAR and Computer Chemical Laboratories, A.P.S. University, Rewa-486 003, India. vijay-agrawal@lycos.com
Bano
Shahnaz
S
Khadikar
Padmakar V
PV
D000465:Algorithms; D057927:Hydrophobic and Hydrophilic Interactions; D008055:Lipids / Q000737:chemistry*; D008958:Models, Molecular; D008962:Models, Theoretical; D009930:Organic Chemicals / Q000737:chemistry / Q000145:classification*; D021281:Quantitative Structure-Activity Relationship; D012044:Regression Analysis; D015203:Reproducibility of Results; D012997:Solvents / Q000737:chemistry
D008055:Lipids; D009930:Organic Chemicals; D012997:Solvents