872164

Source:http://linkedlifedata.com/resource/chembl/compound/872164

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:115
chemicalCompound:standardIn...	InChI=1S/C10H14N2.C4H6O6/c1-12-7-3-5-10(12)9-4-2-6-11-8-9;5-1(3(7)8)2(6)4(9)10/h2,4,6,8,10H,3,5,7H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)/t10-;/m0./s1
chemicalCompound:standardIn...	QLDPCHZQQIASHX-PPHPATTJSA-N
chemicalCompound:canonicalS...	CN1CCC[C@H]1c2cccnc2.OC(C(O)C(=O)O)C(=O)O
chemicalCompound:molecularF...	C14H20N2O6
chemicalCompound:moleculeId	872164
chemicalCompound:mwFreebase	162.232
chemicalCompound:alogp	1.242
chemicalCompound:hba	2
chemicalCompound:hbd	0
chemicalCompound:psa	16.13
chemicalCompound:rtb	1
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	0.57
chemicalCompound:acdLogD	-0.617
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	312.318
chemicalCompound:acdMostBpk...	8
chemicalCompound:chemblId	CHEMBL1448280
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:972164
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:4205097, activity:5348805, activity:5704032, activity:5796928, activity:6592901, activity:6767630, activity:7523138