ChemInform Abstract: SUBSTITUENT CONSTANTS FOR CORRELATION ANALYSIS

Structure‐Activity Relationships for Unsaturated Dialdehydes 2. A PLS Correlation of Theoretical Descriptors for Six Compounds with Mutagenic Activity in the Ames Salmonella Assay

“…Molecular volumes and solvent accessible surface areas were estimated with programs based on Monte Carlo type calculations [33]. The partition coefficients (octanol/water) were calculated according to Hansch's fragment method [8].…”

“…-In addition to the molecular properties expressed by means of "classical" parameters such as Hammett constants [7] and partition coefficients [8], it has now become feasible to obtain electronic properties from quantum chemical calculations [9], or from more empirical approaches [lo]. Furthermore, reasonably accurate geometrical parameters and relative conformational energies are readily obtainable from molecular mechanics calculations [l I], provided that appropriate force field parameters are available.…”

Recent Progress on Trifluoromethylthiolation of (Hetero)Aryl C–H Bonds with Electrophilic Trifluoromethylthiolating Reagents

“…The incorporation of fluorine-containing moieties has profound impact on the structure, reactivity, and function of the parent molecules, because of the unique properties of fluorine element, thus offering a wide range of applications in pharmaceutical, agrochemical, and material sciences. − As one of the fluoroalkyl groups, the trifluoromethylthio group (−SCF 3 ) is recognized to present an extremely large lipophilicity (Hansch’s hydrophobic parameter π = 1.44) and strong electron-withdrawing (Hammett constant: σ m = 0.40 and σ p = 0.50) properties which could improve the chemical and metabolic stability and enhance the cell-membrane permeability for a drug molecule. As a result, this characterization has stimulated the investigation of trifluoromethylthiolation and earned considerable interest of interdisciplinary fields of fluorine chemistry, medicinal chemistry, and chemical biology in the past decades. − The development of efficient methodologies for introducing this important motif into small molecules to generate the structurally well-defined trifluoromethylthiolated products for further investigations lies at the heart of this field.…”

α,α-Diphenylsuccinimide: Evaluation of Anticonvulsant and Hydrophobic Properties

“…Relative neurotoxicities and therapeutic indices are reported on the basis of intraperitoneal dose. Relative hydrophobicities were approximated using hydrophobic s-constants (7). Inspection of the data suggests that the potency of a,a-diphenylsuccinimide is subject to the same parabolic dependence on hydrophobicity already described for other compounds (8).…”