546631

Source:http://linkedlifedata.com/resource/chembl/compound/546631

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:665313
chemicalCompound:standardIn...	InChI=1S/C16H23NO3.ClH/c1-5-20-15(18)16(10-13(16)11-17(2)3)12-6-8-14(19-4)9-7-12;/h6-9,13H,5,10-11H2,1-4H3;1H/t13?,16-;/m1./s1
chemicalCompound:standardIn...	BCEPJLJQGQCNPB-SJECBDQJSA-N
chemicalCompound:canonicalS...	Cl.CCOC(=O)[C@]1(CC1CN(C)C)c2ccc(OC)cc2
chemicalCompound:molecularF...	C16H24ClNO3
chemicalCompound:moleculeId	546631
chemicalCompound:mwFreebase	277.359
chemicalCompound:alogp	2.332
chemicalCompound:hba	4
chemicalCompound:hbd	0
chemicalCompound:psa	38.77
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	2.757
chemicalCompound:acdLogD	0.543
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	313.82
chemicalCompound:acdMostBpk...	9.671
chemicalCompound:chemblId	CHEMBL542450
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:646631
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:activity	activity:462938, activity:462939, activity:462940, activity:462941, activity:462942