Bitter or not BitterPredict, a tool for predicting taste from chemical structure was written by Dagan-Wiener, Ayana;Nissim, Ido;Ben Abu, Natalie;Borgonovo, Gigliola;Bassoli, Angela;Niv, Masha Y.. And the article was included in Scientific Reports in 2017.Safety of 2,5-Dimethylthiophene The following contents are mentioned in the article:
Bitter taste is an innately aversive taste modality that is considered to protect animals from consuming toxic compounds Yet, bitterness is not always noxious and some bitter compounds have beneficial effects on health. Hundreds of bitter compounds were reported (and are accessible via the BitterDB http://bitterdb.agri.huji.ac.il/dbbitter.php), but numerous addnl. bitter mols. are still unknown. The dramatic chem. diversity of bitterants makes bitterness prediction a difficult task. Here we present a machine learning classifier, BitterPredict, which predicts whether a compound is bitter or not, based on its chem. structure. BitterDB was used as the pos. set, and non-bitter mols. were gathered from literature to create the neg. set. Adaptive Boosting (AdaBoost), based on decision trees machine-learning algorithm was applied to mols. that were represented using physicochem. and ADME/Tox descriptors. BitterPredict correctly classifies over 80% of the compounds in the hold-out test set, and 70-90% of the compounds in three independent external sets and in sensory test validation, providing a quick and reliable tool for classifying large sets of compounds into bitter and non-bitter groups. BitterPredict suggests that about 40% of random mols., and a large portion (66%) of clin. and exptl. drugs, and of natural products (77%) are bitter. This study involved multiple reactions and reactants, such as 2,5-Dimethylthiophene (cas: 638-02-8Safety of 2,5-Dimethylthiophene).
2,5-Dimethylthiophene (cas: 638-02-8) belongs to benzothiophene derivatives. Benzothiophene is relatively a stable molecule. The electrophilic substitution of benzothiophene systems is much less regioselective than that of indoles. It is found within the chemical structures of pharmaceutical drugs such as raloxifene, zileuton, and sertaconazole, and also BTCP.Safety of 2,5-Dimethylthiophene
Referemce:
Benzothiophene – Wikipedia,
Benzothiophene | C8H6S – PubChem