46047

Source:http://linkedlifedata.com/resource/chembl/compound/46047

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:synonym	synonym:46047_Isoxepac_OTHER
chemicalCompound:standardIn...	InChI=1S/C16H12O4/c17-15(18)8-10-5-6-14-13(7-10)16(19)12-4-2-1-3-11(12)9-20-14/h1-7H,8-9H2,(H,17,18)
chemicalCompound:standardIn...	QFGMXJOBTNZHEL-UHFFFAOYSA-N
chemicalCompound:canonicalS...	OC(=O)Cc1ccc2OCc3ccccc3C(=O)c2c1
chemicalCompound:molecularF...	C16 H12 O4
chemicalCompound:moleculeId	46047
chemicalCompound:mwFreebase	268.264
chemicalCompound:alogp	2.635
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	63.6
chemicalCompound:rtb	2
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	4.236
chemicalCompound:acdLogP	2.114
chemicalCompound:acdLogD	-0.951
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	268.264
chemicalCompound:chemblId	CHEMBL33211
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:146047
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:228472, activity:228473, activity:1235887