660529

Source:http://linkedlifedata.com/resource/chembl/compound/660529

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:660529_Methylnaltrexone_INN
chemicalCompound:standardIn...	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
chemicalCompound:standardIn...	JVLBPIPGETUEET-GAAHOAFPSA-O
chemicalCompound:canonicalS...	C[N+]1(CC2CC2)CC[C@]34[C@H]5Oc6c(O)ccc(C[C@@H]1[C@]3(O)CCC5=O)c46
chemicalCompound:molecularF...	C21H26NO4
chemicalCompound:moleculeId	660529
chemicalCompound:mwFreebase	356.435
chemicalCompound:alogp	0.302
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	66.76
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	8.632
chemicalCompound:acdLogP	-3.295
chemicalCompound:acdLogD	-3.23
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	356.435
chemicalCompound:chemblId	CHEMBL1186579
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:760529
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	Yes
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	Yes
chemicalCompound:proDrug	No
chemicalCompound:prefName	METHYLNALTREXONE
chemicalCompound:firstAppro...	2008
chemicalCompound:activity	activity:5081532, activity:5081760, activity:5081797, activity:5083379