Rudik, A. V. published the artcilePrediction of metabolites of epoxidation reaction in MetaToxdol, Application of 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, the main research area is xenobiotics epoxide metabolite epoxidation reaction MetaTox; AUC, area under the ROC curve; Epoxidation; IAP, invariant accuracy of prediction; LMNA, labelled multilevel neighbourhoods of atom; LOO CV, leave-one-out cross-validation; MNA, multilevel neighbourhoods of atom; PASS; SOE, acute toxicity; SOM, site of metabolism; SoLA, structure with one labelled atom; biotransformation; metabolism; prediction; prediction of activity spectra for substances; reactive metabolite; tienilic acid; toxic metabolite; xenobiotics metabolism.
Biotransformation is a process of the chem. modifications which may lead to the reactive metabolites, in particular the epoxides. Epoxide reactive metabolites may cause the toxic effects. The prediction of such metabolites is important for drug development and ecotoxicol. studies. Epoxides are formed by some oxidation reactions, usually catalyzed by cytochromes P 450, and represent a large class of three-membered cyclic ethers. Identification of mols., which may be epoxidized, and indication of the specific location of epoxide functional group (which is called SOE – site of epoxidation) are important for prediction of epoxide metabolites. Datasets from 355 mols. and 615 reactions were created for training and validation. The prediction of SOE is based on a combination of LMNA (Labeled Multilevel Neighborhood of Atom) descriptors and Bayesian-like algorithm implemented in PASS software and MetaTox web-service. The average invariant accuracy of prediction (AUC) calculated in leave-one-out and 20-fold cross-validation procedures is 0.9. Prediction of epoxide formation based on the created SAR model is included as the component of MetaTox web-service (http://www.way2drug.com/mg)..
SAR and QSAR in Environmental Research published new progress about Biotransformation. 40180-04-9 belongs to class benzothiophene, name is 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid, and the molecular formula is C13H8Cl2O4S, Application of 2-(2,3-Dichloro-4-(thiophene-2-carbonyl)phenoxy)acetic acid.
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem