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Reversed-phase thin-layer chromatographic and computational evaluation of lipophilicity parameters of α,β-unsaturated acids
The retention behavior of 10 previously synthesized α,β-unsaturated acids that exhibited antimicrobial activity was studied using 12 reversed-phase...
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Menthol- and thymol-based ciprofloxacin derivatives against Mycobacterium tuberculosis: in vitro activity, lipophilicity, and computational studies
In this work, we investigated the antitubercular properties of Ciprofloxacin derivatives conjugated with menthol and thymol moieties. For the sixteen...
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Facts and ideas on statins with respect to their lipophilicity: a focus on skeletal muscle cells and bone besides known cardioprotection
Statins are known to block cholesterol synthesis in the liver. They also exhibit non-lipid pleiotropic effects due to the inhibition of protein...
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Influence of mono- and two-component organic modifiers on determination of lipophilicity of tetradentate Schiff bases
The influences of the application of mono- and two-component organic modifiers on lipophilicity determination of 12 tetradentate Schiff bases by...
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RP-HPLC Determination of Lipophilicity in Series of Corticosteroids
The adrenal cortex secretes hormones called corticosteroids, which are divided into: mineralocorticoids and glucocorticoids. They are used for the...
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Multitask machine learning models for predicting lipophilicity (logP) in the SAMPL7 challenge
Accurate prediction of lipophilicity—logP—based on molecular structures is a well-established field. Predictions of logP are often used to drive...
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In vitro activity, stability, and lipophilicity changes of cisplatin through substitution of different amine ligands
In this study, several cisplatin analogs were designed to investigate the antitumor activity and lipophilicity effects in amine change. The amines of...
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Synthesis, characterization, photophysical, lipophilicity, and in vitro fluorescence studies of mono-, di-, and trinuclear Ru(II) polypyridyl complexes of pyridinyl benzimidazole derivatives
The synthesis, characterization, and photophysical properties of mononuclear ruthenium(II) complexes [Ru(bpy) 2 (py-BIm-Bz)](ClO 4 ) 2 ( 1 ) and [Ru(phen) 2 (py-BIm-Bz)](ClO...
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Predicting the membrane permeability of organic fluorescent probes by the deep neural network based lipophilicity descriptor DeepFl-LogP
Light microscopy has become an indispensable tool for the life sciences, as it enables the rapid acquisition of three-dimensional images from the...
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Evaluation of the lipophilicity of chalcones by RP-TLC and computational methods
Retention behaviour of twenty-one chalcones synthesized in our laboratory was tested in three thin-layer chromatography (RP-TLC) systems...
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Reversed-phase thin-layer chromatography and ultra-performance liquid chromatography/mass spectrometry to estimate the drug likeness of phosphodiesterase 10A inhibitors with phthalimide core
Lipophilicity is a physicochemical parameter well known as a decisive factor for predicting the successful development of a drug. Thus, a balance...
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Intrathecal Pharmacokinetics
In this chapter, the effects of neuraxial infusate profiles (bolus vs infusion) and the role of the physicochemical properties of the injected...
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LogD7.4 prediction enhanced by transferring knowledge from chromatographic retention time, microscopic pKa and logP
Lipophilicity is a fundamental physical property that significantly affects various aspects of drug behavior, including solubility, permeability,...
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Membrane Transport of Polyfunctional Substrates by Alkyl (N-Alkyl-N,N-dioctylammoniomethyl) Phosphonates
AbstractThe membrane transport properties of phosphorylated betaines with respect to mono- and polyfunctional carboxylic acids were studied. The...
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A self-attention based message passing neural network for predicting molecular lipophilicity and aqueous solubility
Efficient and accurate prediction of molecular properties, such as lipophilicity and solubility, is highly desirable for rational compound design in...
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A comparison of molecular representations for lipophilicity quantitative structure–property relationships with results from the SAMPL6 logP Prediction Challenge
Effective representation of a molecule is required to develop useful quantitative structure–property relationships (QSPR) for accurate prediction of...
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Study on the Influence of Reservoir Wettability on Shale oil Flow Characteristics by Molecular Dynamics Simulation
Based on molecular dynamics simulation, the shale nanopore model in combination with XRD results are used to simulate the non-homogeneous wettability...
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Hitchhiking into a cell: flavonoids may produce complexes with transition metals for transmembrane translocation
Flavonoids are a group of food polyphenols that are delivered to the human body with plant foods. In recent years, these substances have attracted...
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Web Services for the Prediction of ADMET Parameters Relevant to the Design of Neuroprotective Drugs
The ADMET properties (absorption, distribution, metabolism, excretion, and toxicity) of a compound are key factors in its success as a drug. While...
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Synthesis, physical properties, and computational biological activity of N-{[(3(4)-halophenyl)amino]carbonothioyl}adamantane-1-carboxamides
Thioureas containing halogen- and dihalogen-substituted phenyl fragments were obtained based on adamantan-1-ylcarbonyl isothiocyanate in up to 76–94%...