{"ymdb_id":"YMDB15939","created_at":"2016-08-03T23:49:20.000Z","updated_at":"2016-09-11T18:50:46.000Z","name":"2-Rert-butyl-p-cresol","cas":null,"state":null,"melting_point":null,"description":"2-Rert-butyl-p-cresol belongs to the class of chemical entities known as phenylpropanes. These are organic compounds containing a phenylpropane moiety.","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":"2-[3-(1-cyano-1-methylethyl)-5-(1H-1,2,4-triazol-1-ylmethyl)phenyl]-2-methylpropanenitrile","traditional_iupac":"anastrozole","logp":"3.0284548219999996","pka":null,"alogps_solubility":"6.61e-02 g/l","alogps_logp":"2.31","alogps_logs":"-3.65","acceptor_count":"4","donor_count":"0","rotatable_bond_count":"4","polar_surface_area":"78.29","refractivity":"97.4729","polarizability":"31.96544035444727","formal_charge":"0","physiological_charge":"0","pka_strongest_basic":"2.2471925510820268","pka_strongest_acidic":null,"bioavailability":"1","number_of_rings":"2","rule_of_five":"1","ghose_filter":"1","veber_rule":"0","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":[]}