544854

Source:http://linkedlifedata.com/resource/chembl/compound/544854

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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:669877
chemicalCompound:standardIn...	InChI=1S/C23H31NO2.ClH/c1-2-3-17-10-19(26)13-23-8-9-24(14-15-4-5-15)21(22(17)23)11-16-6-7-18(25)12-20(16)23;/h6-7,12,15,17,21-22,25H,2-5,8-11,13-14H2,1H3;1H/t17-,21?,22-,23?;/m1./s1
chemicalCompound:standardIn...	QDWXCCIGTKVABK-AYXIEKCZSA-N
chemicalCompound:canonicalS...	Cl.CCC[C@@H]1CC(=O)CC23CCN(CC4CC4)C(Cc5ccc(O)cc25)[C@@H]13
chemicalCompound:molecularF...	C23H32ClNO2
chemicalCompound:moleculeId	544854
chemicalCompound:mwFreebase	353.498
chemicalCompound:alogp	4.01
chemicalCompound:hba	3
chemicalCompound:hbd	1
chemicalCompound:psa	40.54
chemicalCompound:rtb	4
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.069
chemicalCompound:acdLogP	5.108
chemicalCompound:acdLogD	3.814
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	389.959
chemicalCompound:acdMostBpk...	8.691
chemicalCompound:chemblId	CHEMBL555596
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:644854
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:897037, activity:897038