544112

Source:http://linkedlifedata.com/resource/chembl/compound/544112

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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:666051
chemicalCompound:standardIn...	InChI=1S/C24H33NO3.ClH/c1-14-15(2)21-18-11-17-7-8-20(28-3)23(27)22(17)24(21,12-19(14)26)9-10-25(18)13-16-5-4-6-16;/h7-8,14-16,18,21,27H,4-6,9-13H2,1-3H3;1H/t14-,15-,18?,21?,24?;/m0./s1
chemicalCompound:standardIn...	FAAQYJBDEABUHM-JSTITWOTSA-N
chemicalCompound:canonicalS...	Cl.COc1ccc2CC3C4[C@@H](C)[C@@H](C)C(=O)CC4(CCN3CC5CCC5)c2c1O
chemicalCompound:molecularF...	C24H34ClNO3
chemicalCompound:moleculeId	544112
chemicalCompound:mwFreebase	383.524
chemicalCompound:alogp	4
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	49.77
chemicalCompound:rtb	3
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.994
chemicalCompound:acdLogP	4.962
chemicalCompound:acdLogD	3.968
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	419.985
chemicalCompound:acdMostBpk...	8.45
chemicalCompound:chemblId	CHEMBL543283
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:644112
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:854724, activity:854725