Molecular Hydrogen-Bonding Potentials (MHBPs) in Structure-Permeation Relations

Caron, Giulia; Rey, Sebastien De; Ermondi, Giuseppe; Crivori, Patrizia; Gaillard, Patrick; Carrupt, Pierre‐Alain; Testa, Bernard

doi:10.1002/9783906390468.ch29

Cited by 2 publications

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“…As expected, correlating log P with CHI and Σ α 2 H improved the prediction of log P ( r 2 = 0.94) for the 86 tested compounds. The main limitation of this approach is associated with the quality of H -bond molecular descriptors [51,52] .…”

Section: Prediction Of Log P and Comparison Of Lipophilicity Indicesmentioning

confidence: 99%

Chromatographic Approaches for Measuring Log P

Martel

Guillarme

Henchoz

et al. 2007

Methods and Principles in Medicinal Chemistry

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AbbreviationsADMET absorption, distribution, metabolism, elimination and toxicity CE capillary electrophoresis CHI chromatographic hydrophobicity index IAM immobilized artifi cial membrane LC liguid chromatography LEKC/VEKC liposome/vesicular electrokinetic chromatography LSER linear solvation energy relationship LSS linear solvent strength MEEKC microemulsion electrokinetic chromatography MEKC micellar electrokinetic chromatography MS mass spectrometry ODP octadecyl polyvinyl ODS octadecylsilane OS octylsilane PC phosphatidylcholine QSAR quantitative structure -activity relationship RPLC reversed -phase liquid chromatography SDS sodium dodecyl sulfate UV ultraviolet Symbols S slope V D system dwell volume log P oct octanol -water partition coeffi cient 331 Molecular Drug Properties. Measurement and Prediction. R. Mannhold (Ed.)

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Section: Prediction Of Log P and Comparison Of Lipophilicity Indicesmentioning

confidence: 99%

Chromatographic Approaches for Measuring Log P

Martel

Guillarme

Henchoz

et al. 2007

Methods and Principles in Medicinal Chemistry

View full text Add to dashboard Cite

show abstract

“…3D H -bond distance descriptors [45] HBAA,HBDD,HBAD SIS of H -bond interactions [45] SIS+ +,SIS − − ,SIS+ − H -bonding potential [47] MHBP Surface area around a molecule where optimum enthalpy of interactions of acceptor atoms with H -bond donor probe is realized [38,39] PSA. Hence, we only mention here that the defi nition of PSA is similar to that of N a and N d .…”

Section: Surface H -Bond Descriptorsmentioning

confidence: 99%

“…An attempt to consider the infl uence of substituents on H -bond potentials was described later in [47] . Here the molecular H -bonding potential (MHBP) is calculated as follows:…”

Section: Three-dimensional H-bond Descriptors 139mentioning

confidence: 99%

H‐Bonding Parameterization in Quantitative Structure–Activity Relationships and Drug Design

Raevsky

2007

Methods and Principles in Medicinal Chemistry

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Molecular Hydrogen-Bonding Potentials (MHBPs) in Structure-Permeation Relations

Cited by 2 publications

References 0 publications

Chromatographic Approaches for Measuring Log P

Chromatographic Approaches for Measuring Log P

H‐Bonding Parameterization in Quantitative Structure–Activity Relationships and Drug Design

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