623148

Source:http://linkedlifedata.com/resource/chembl/compound/623148

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/C22H28O5S/c1-3-27-17-8-5-14(6-9-17)10-16-11-15(7-4-13(16)2)22-21(26)20(25)19(24)18(12-23)28-22/h4-9,11,18-26H,3,10,12H2,1-2H3/t18-,19-,20+,21-,22+/m1/s1
chemicalCompound:standardIn...	VHPWZRKILUBNOT-BDHVOXNPSA-N
chemicalCompound:canonicalS...	CCOc1ccc(Cc2cc(ccc2C)[C@@H]3S[C@H](CO)[C@@H](O)[C@H](O)[C@H]3O)cc1
chemicalCompound:molecularF...	C22H28O5S
chemicalCompound:moleculeId	623148
chemicalCompound:mwFreebase	404.52
chemicalCompound:alogp	2.976
chemicalCompound:hba	6
chemicalCompound:hbd	4
chemicalCompound:psa	115.45
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.283
chemicalCompound:acdLogP	4.278
chemicalCompound:acdLogD	4.278
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	404.52
chemicalCompound:chemblId	CHEMBL1092287
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:723148
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:3257539, activity:3257559, activity:3257579