858533

Source:http://linkedlifedata.com/resource/chembl/compound/858533

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:standardIn...	InChI=1S/C21H34N2O/c24-21-11-9-19(10-12-21)16-20-17-22-13-15-23(20)14-5-4-8-18-6-2-1-3-7-18/h9-12,18,20,22,24H,1-8,13-17H2/t20-/m0/s1
chemicalCompound:standardIn...	NKLGHVMBNHXNNG-FQEVSTJZSA-N
chemicalCompound:canonicalS...	Oc1ccc(C[C@H]2CNCCN2CCCCC3CCCCC3)cc1
chemicalCompound:molecularF...	C21H34N2O
chemicalCompound:moleculeId	858533
chemicalCompound:mwFreebase	330.507
chemicalCompound:alogp	4.922
chemicalCompound:hba	3
chemicalCompound:hbd	2
chemicalCompound:psa	35.5
chemicalCompound:rtb	7
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	10.09
chemicalCompound:acdLogP	4.904
chemicalCompound:acdLogD	2.947
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	330.507
chemicalCompound:acdMostBpk...	9.146
chemicalCompound:chemblId	CHEMBL1434649
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:958533
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:3895714, activity:4228663, activity:4394602, activity:4584668, activity:4631439, activity:4996677, activity:5011794, activity:5020196, activity:5335910, activity:5500537, activity:5627689, activity:5822893, activity:6688440, activity:6973052, activity:7047688, activity:7105829, activity:7250493