{"ymdb_id":"YMDB16087","created_at":"2016-08-03T23:53:00.000Z","updated_at":"2016-09-12T20:56:04.000Z","name":"Thymol","cas":null,"state":"Solid","melting_point":null,"description":"Thymol is a phenol obtained from thyme oil or other volatile oils. It is used as a stabilizer in pharmaceutic preparations. It has been used for its antiseptic, antibacterial, and antifungal actions, and was formerly used as a vermifuge. (Dorland, 28th ed) -- Pubchem; Thymol is a monoterpene phenol derivative of cymene, C10H13OH, isomeric with carvacrol, found in oil of thyme, and extracted as a white crystalline substance of a pleasant aromatic odor and strong antiseptic properties. It is also called \"hydroxy cymene\". (from Webster's 1913 dictionary) -- Wikipedia; In a 1994 report released by five top cigarette companies, thymol is one of the 599 additives to cigarettes. Its use or purpose, however, is unknown, like most cigarette additives. -- Wikipedia.","experimental_water_solubility":null,"experimental_logp_hydrophobicity":null,"location":null,"synthesis_reference":null,"chebi_id":null,"hmdb_id":null,"kegg_id":null,"pubchem_id":null,"cs_id":null,"foodb_id":null,"wikipedia_link":null,"biocyc_id":null,"iupac":"5-methyl-2-(propan-2-yl)phenol","traditional_iupac":"thymol","logp":"3.428111034333333","pka":null,"alogps_solubility":"6.43e-01 g/l","alogps_logp":"3.16","alogps_logs":"-2.37","acceptor_count":"1","donor_count":"1","rotatable_bond_count":"1","polar_surface_area":"20.23","refractivity":"47.270900000000005","polarizability":"17.843971831539044","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"-5.231344648281415","pka_strongest_acidic":"10.592932954134925","bioavailability":"1","number_of_rings":"1","rule_of_five":"1","ghose_filter":"0","veber_rule":"1","mddr_like_rule":"0","synonyms":[],"pathways":[],"growth_conditions":[],"references":[{"pubmed_id":19845354,"citation":"Robinson AL, Ebeler SE, Heymann H, Boss PK, Solomon PS, Trengove RD. (2009). \"Interactions between wine volatile compounds and grape and wine matrix components influence aroma compound headspace partitioning.\" J Agric Food Chem. 2009 Nov 11;57(21):10313-22."}],"proteins":[]}