268074

Source:http://linkedlifedata.com/resource/chembl/compound/268074

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/C15H20BrClN2O3/c1-3-19-6-4-5-9(19)8-18-15(21)12-13(20)11(17)7-10(16)14(12)22-2/h7,9,20H,3-6,8H2,1-2H3,(H,18,21)/t9-/m0/s1
chemicalCompound:standardIn...	IPPNEMDTPYLJSE-VIFPVBQESA-N
chemicalCompound:canonicalS...	CCN1CCC[C@H]1CNC(=O)c2c(O)c(Cl)cc(Br)c2OC
chemicalCompound:molecularF...	C15 H20 Br Cl N2 O3
chemicalCompound:moleculeId	268074
chemicalCompound:mwFreebase	391.688
chemicalCompound:alogp	3.169
chemicalCompound:hba	4
chemicalCompound:hbd	2
chemicalCompound:psa	61.8
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	5.808
chemicalCompound:acdLogP	3.816
chemicalCompound:acdLogD	1.346
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	391.688
chemicalCompound:acdMostBpk...	8.97
chemicalCompound:chemblId	CHEMBL161418
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:368074
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:533146