225431

Source:http://linkedlifedata.com/resource/chembl/compound/225431

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/C20H22N2O4/c23-19(17-7-4-8-18(17)20(24)22-25)21-15-9-11-16(12-10-15)26-13-14-5-2-1-3-6-14/h1-3,5-6,9-12,17-18,25H,4,7-8,13H2,(H,21,23)(H,22,24)/t17-,18-/m0/s1
chemicalCompound:standardIn...	ZISSKBQNAGMCRC-ROUUACIJSA-N
chemicalCompound:canonicalS...	ONC(=O)[C@H]1CCC[C@@H]1C(=O)Nc2ccc(OCc3ccccc3)cc2
chemicalCompound:molecularF...	C20 H22 N2 O4
chemicalCompound:moleculeId	225431
chemicalCompound:mwFreebase	354.4
chemicalCompound:alogp	2.757
chemicalCompound:hba	4
chemicalCompound:hbd	3
chemicalCompound:psa	87.66
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.465
chemicalCompound:acdLogP	2.786
chemicalCompound:acdLogD	2.782
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	354.4
chemicalCompound:acdMostBpk...	0.958
chemicalCompound:chemblId	CHEMBL342713
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:325431
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:32254, activity:32255, activity:32256, activity:32257, activity:32258, activity:32259