1.0 2016-06-03 11:54:32 UTC 2026-05-14 18:25:16 UTC Methylnaltrexone SmallMolecule Methylnaltrexone is an organic compound with the formula C21H26NO4 and an average molecular weight of 356.44 g/mol. Methylnaltrexone belongs to the phenanthrenes and derivatives, a class of benzenoids within the organic compounds. It 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 drugs for constipation. Recorded exposure routes for this compound include oral, subcutaneous, and topical administration. In terms of biological activity, methylnaltrexone interacts with three recorded protein targets. It acts as an agonist or antagonist of the mu-type opioid receptor (OPRM1), the kappa-type opioid receptor (OPRK1), and the melanocortin receptor 4 (MC4R). C21H26NO4 356.4354 356.186183325 (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-4-ium methylnaltrexone 73232-52-7 [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1 JVLBPIPGETUEET-GAAHOAFPSA-O Organic compounds Benzenoids Phenanthrenes and derivatives Phenanthrenes and derivatives 1,2-aminoalcohols 1-hydroxy-2-unsubstituted benzenoids Alkyl aryl ethers Aralkylamines Azacyclic compounds Coumarans Cyclic alcohols and derivatives Hydrocarbon derivatives Isoquinolones and derivatives Ketones Organic cations Organic oxides Organic salts Organopnictogen compounds Oxacyclic compounds Piperidines Tertiary alcohols Tetraalkylammonium salts Tetralins 1,2-aminoalcohol 1-hydroxy-2-unsubstituted benzenoid Alcohol Alkyl aryl ether Amine Aralkylamine Aromatic heteropolycyclic compound Azacycle Carbonyl group Coumaran Cyclic alcohol Ether Hydrocarbon derivative Isoquinolone Ketone Organic cation Organic nitrogen compound Organic oxide Organic oxygen compound Organic salt Organoheterocyclic compound Organonitrogen compound Organooxygen compound Organopnictogen compound Oxacycle Phenanthrene Piperidine Quaternary ammonium salt Tertiary alcohol Tetraalkylammonium salt Tetralin Aromatic heteropolycyclic compounds Detected and Not Quantified Methylnaltrexone Opioid Antagonist Action Pathway SMP0126308 Methylnaltrexone Drug Metabolism SMP0130891 Methylnaltrexone Drug Metabolism Action Pathway SMP0144137 logp -2.5 logp 0.59 ALOGPS logs -4.73 ALOGPS solubility 7.29e-03 g/l ALOGPS logp -2.5 ChemAxon pka_strongest_acidic 7.4 ChemAxon pka_strongest_basic -3.9 ChemAxon iupac (1S,5R,13R,17S)-4-(cyclopropylmethyl)-10,17-dihydroxy-4-methyl-14-oxo-12-oxa-4-azapentacyclo[9.6.1.0¹,¹³.0⁵,¹⁷.0⁷,¹⁸]octadeca-7(18),8,10-trien-4-ium ChemAxon average_mass 356.4354 ChemAxon mono_mass 356.186183325 ChemAxon smiles [H][C@@]12OC3=C(O)C=CC4=C3[C@@]11CC[N+](C)(CC3CC3)[C@]([H])(C4)[C@]1(O)CCC2=O ChemAxon formula C21H26NO4 ChemAxon inchi InChI=1S/C21H25NO4/c1-22(11-12-2-3-12)9-8-20-17-13-4-5-14(23)18(17)26-19(20)15(24)6-7-21(20,25)16(22)10-13/h4-5,12,16,19,25H,2-3,6-11H2,1H3/p+1/t16-,19+,20+,21-,22?/m1/s1 ChemAxon inchikey JVLBPIPGETUEET-GAAHOAFPSA-O ChemAxon polar_surface_area 66.76 ChemAxon refractivity 107.42 ChemAxon polarizability 38.12 ChemAxon rotatable_bond_count 2 ChemAxon acceptor_count 4 ChemAxon donor_count 2 ChemAxon physiological_charge 1 ChemAxon formal_charge 1 ChemAxon #<HealthEffect::ActiveRecord_Associations_CollectionProxy:0x00007f3bb408e2f0> DB06800 5361918 4514884 BE0000770 BE0000632 BE0009682