548161

Source:http://linkedlifedata.com/resource/chembl/compound/548161

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:668961
chemicalCompound:standardIn...	InChI=1S/C12H14N2O2.ClH/c1-15-9-4-2-3-8-7-10(16-11(8)9)12-13-5-6-14-12;/h2-4,10H,5-7H2,1H3,(H,13,14);1H
chemicalCompound:standardIn...	AFETZMJAWPHWRE-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.COc1cccc2CC(Oc12)C3=NCCN3
chemicalCompound:molecularF...	C12H15ClN2O2
chemicalCompound:moleculeId	548161
chemicalCompound:mwFreebase	218.252
chemicalCompound:alogp	1.146
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	42.84
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	1.682
chemicalCompound:acdLogD	-0.184
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	254.713
chemicalCompound:acdMostBpk...	9.833
chemicalCompound:chemblId	CHEMBL553726
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:648161
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:1027019, activity:1027020, activity:1027021, activity:1027022