Structure-Based Classification of Antibacterial Activity was written by Cronin, Mark T. D.;Aptula, Aynur O.;Dearden, John C.;Duffy, Judith C.;Netzeva, Tatiana I.;Patel, Hiren;Rowe, Philip H.;Schultz, T. Wayne;Worth, Andrew P.;Voutzoulidis, Konstantinos;Schueuermann, Gerrit. And the article was included in Journal of Chemical Information and Computer Sciences in 2002.Safety of 4-Acetamidophenyl 2-acetoxybenzoate The following contents are mentioned in the article:
The aim of this study was to develop a simple quant. structure-activity relation (QSAR) for the classification and prediction of antibacterial activity, to enable in silico screening. To this end a database of 661 compounds, classified according to whether they had antibacterial activity, and for which a total of 167 physicochem. and structural descriptors were calculated, was analyzed. To identify descriptors that allowed separation of the two classes (i.e. those compounds with and without antibacterial activity), anal. of variance was utilized and models were developed using linear discriminant and binary logistic regression analyses. Model predictivity was assessed and validated by the random removal of 30% of the compounds to form a test set, for which predictions were made from the model. The results of the analyses indicated that six descriptors, accounting for hydrophobicity and inter- and intramol. hydrogen bonding, provided excellent separation of the data. Logistic regression anal. was shown to model the data slightly more accurately than discriminant anal. This study involved multiple reactions and reactants, such as 4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5Safety of 4-Acetamidophenyl 2-acetoxybenzoate).
4-Acetamidophenyl 2-acetoxybenzoate (cas: 5003-48-5) belongs to esters. Esters are widespread in nature and are widely used in industry. In nature, fats are in general triesters derived from glycerol and fatty acids. Esters are responsible for the aroma of many fruits. Esters contain a carbonyl center, which gives rise to 120° C–C–O and O–C–O angles. Unlike amides, esters are structurally flexible functional groups because rotation about the C–O–C bonds has a low barrier. Their flexibility and low polarity is manifested in their physical properties; they tend to be less rigid (lower melting point) and more volatile (lower boiling point) than the corresponding amides. Safety of 4-Acetamidophenyl 2-acetoxybenzoate
Referemce:
Ester – Wikipedia,
Ester – an overview | ScienceDirect Topics