545575

Source:http://linkedlifedata.com/resource/chembl/compound/545575

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:666519
chemicalCompound:standardIn...	InChI=1S/C17H25NO3.ClH/c1-3-11-18-12-5-10-17(13-18,16(20)21-4-2)14-6-8-15(19)9-7-14;/h6-9,19H,3-5,10-13H2,1-2H3;1H
chemicalCompound:standardIn...	PELXPHKVMYRZLB-UHFFFAOYSA-N
chemicalCompound:canonicalS...	Cl.CCCN1CCCC(C1)(C(=O)OCC)c2ccc(O)cc2
chemicalCompound:molecularF...	C17H26ClNO3
chemicalCompound:moleculeId	545575
chemicalCompound:mwFreebase	291.385
chemicalCompound:alogp	3.211
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	49.77
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.145
chemicalCompound:acdLogP	2.073
chemicalCompound:acdLogD	0.883
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	327.846
chemicalCompound:acdMostBpk...	8.569
chemicalCompound:chemblId	CHEMBL543826
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:645575
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:259627, activity:259628, activity:259629