546102

Source:http://linkedlifedata.com/resource/chembl/compound/546102

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:667736
chemicalCompound:standardIn...	InChI=1S/C10H13NOS.ClH/c11-9-6-13-5-7-3-1-2-4-8(7)10(9)12;/h1-4,9-10,12H,5-6,11H2;1H/t9-,10+;/m1./s1
chemicalCompound:standardIn...	KGFZLUKNNUOTMY-UXQCFNEQSA-N
chemicalCompound:canonicalS...	Cl.N[C@@H]1CSCc2ccccc2[C@@H]1O
chemicalCompound:molecularF...	C10H14ClNOS
chemicalCompound:moleculeId	546102
chemicalCompound:mwFreebase	195.281
chemicalCompound:alogp	0.821
chemicalCompound:hba	3
chemicalCompound:hbd	2
chemicalCompound:psa	71.55
chemicalCompound:rtb	0
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	13.707
chemicalCompound:acdLogP	2.373
chemicalCompound:acdLogD	1.821
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	231.742
chemicalCompound:acdMostBpk...	7.824
chemicalCompound:chemblId	CHEMBL545251
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:646102
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:31960