547222

Source:http://linkedlifedata.com/resource/chembl/compound/547222

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:668631
chemicalCompound:standardIn...	InChI=1S/C22H27NO2.ClH/c1-4-23-14-13-22(25,19-11-7-17(3)8-12-19)20(15-23)21(24)18-9-5-16(2)6-10-18;/h5-12,20,25H,4,13-15H2,1-3H3;1H/t20-,22+;/m0./s1
chemicalCompound:standardIn...	XWPSNIBFSRUXDQ-IKGOIYPNSA-N
chemicalCompound:canonicalS...	Cl.CCN1CC[C@@](O)([C@@H](C1)C(=O)c2ccc(C)cc2)c3ccc(C)cc3
chemicalCompound:molecularF...	C22H28ClNO2
chemicalCompound:moleculeId	547222
chemicalCompound:mwFreebase	337.455
chemicalCompound:alogp	3.866
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	40.54
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.466
chemicalCompound:acdLogP	3.142
chemicalCompound:acdLogD	2.756
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	373.916
chemicalCompound:acdMostBpk...	7.432
chemicalCompound:chemblId	CHEMBL553092
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:647222
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:706173, activity:706174, activity:706175