84585

Source:http://linkedlifedata.com/resource/chembl/compound/84585

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C8H16N2O3/c1-3-5(2)7(8(12)13)10-6(11)4-9/h5,7H,3-4,9H2,1-2H3,(H,10,11)(H,12,13)/t5-,7-/m0/s1
chemicalCompound:standardIn...	KGVHCTWYMPWEGN-FSPLSTOPSA-N
chemicalCompound:canonicalS...	CC[C@H](C)[C@H](NC(=O)CN)C(=O)O
chemicalCompound:molecularF...	C8 H16 N2 O3
chemicalCompound:moleculeId	84585
chemicalCompound:mwFreebase	188.224
chemicalCompound:alogp	-2.802
chemicalCompound:hba	4
chemicalCompound:hbd	3
chemicalCompound:psa	92.42
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	3.172
chemicalCompound:acdLogP	-0.565
chemicalCompound:acdLogD	-3.306
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	188.224
chemicalCompound:acdMostBpk...	8.375
chemicalCompound:chemblId	CHEMBL55433
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:184585
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:242082, activity:242083, activity:459570, activity:3421076