1.0 2016-05-22 06:36:20 UTC 2026-08-19 15:26:56 UTC Febuxostat SmallMolecule Febuxostat is an organic compound with the formula C16H16N2O3S and an average molecular weight of 316.38 g/mol. Febuxostat belongs to the thiazoles, a subclass of azoles within the organic compounds. In terms of its biological activity, the compound acts as an inhibitor of the protein target xanthine dehydrogenase/oxidase (XDH). The compound is found in or released from two recorded sources: household cleaning and consumer products, specifically non electric simulated smoking devices, and healthcare, pharmaceuticals and veterinary products, specifically antigout preparations. The recorded route of exposure for this compound is oral. C16H16N2O3S 316.375 316.088163078 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid febuxostat 144060-53-7 CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) BQSJTQLCZDPROO-UHFFFAOYSA-N Organic compounds Organoheterocyclic compounds Azoles Thiazoles Thiazolecarboxylic acids and derivatives 2,4,5-trisubstituted thiazoles Alkyl aryl ethers Azacyclic compounds Benzonitriles Carboxylic acids Heteroaromatic compounds Hydrocarbon derivatives Monocarboxylic acids and derivatives Nitriles Organic oxides Organopnictogen compounds Phenol ethers Phenoxy compounds 2,4,5-trisubstituted 1,3-thiazole Alkyl aryl ether Aromatic heteromonocyclic compound Azacycle Benzenoid Benzonitrile Carbonitrile Carboxylic acid Carboxylic acid derivative Ether Heteroaromatic compound Hydrocarbon derivative Monocarboxylic acid or derivatives Monocyclic benzene moiety Nitrile Organic nitrogen compound Organic oxide Organic oxygen compound Organonitrogen compound Organooxygen compound Organopnictogen compound Phenol ether Phenoxy compound Thiazolecarboxylic acid or derivatives Aromatic heteromonocyclic compounds 1,3-thiazolemonocarboxylic acid nitrile Detected and Not Quantified Febuxostat Drug Metabolism Action Pathway SMP0143930 logp 3.52 logp 3.80 ALOGPS logs -4.24 ALOGPS solubility 1.83e-02 g/l ALOGPS logp 3.52 ChemAxon pka_strongest_acidic 3.08 ChemAxon pka_strongest_basic 0.39 ChemAxon iupac 2-[3-cyano-4-(2-methylpropoxy)phenyl]-4-methyl-1,3-thiazole-5-carboxylic acid ChemAxon average_mass 316.375 ChemAxon mono_mass 316.088163078 ChemAxon smiles CC(C)COC1=C(C=C(C=C1)C1=NC(C)=C(S1)C(O)=O)C#N ChemAxon formula C16H16N2O3S ChemAxon inchi InChI=1S/C16H16N2O3S/c1-9(2)8-21-13-5-4-11(6-12(13)7-17)15-18-10(3)14(22-15)16(19)20/h4-6,9H,8H2,1-3H3,(H,19,20) ChemAxon inchikey BQSJTQLCZDPROO-UHFFFAOYSA-N ChemAxon polar_surface_area 83.21 ChemAxon refractivity 93.93 ChemAxon polarizability 33.88 ChemAxon rotatable_bond_count 5 ChemAxon acceptor_count 5 ChemAxon donor_count 1 ChemAxon physiological_charge -1 ChemAxon formal_charge 0 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb3b4eba0> DB04854 134018 118173 BE0002204