80542

Source:http://linkedlifedata.com/resource/chembl/compound/80542

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/C23H25F3N2OS/c24-23(25,26)17-7-8-22-20(16-17)18(19-4-1-2-6-21(19)30-22)5-3-9-27-10-12-28(13-11-27)14-15-29/h1-2,4-8,16,29H,3,9-15H2/b18-5-
chemicalCompound:standardIn...	NJMYODHXAKYRHW-DVZOWYKESA-N
chemicalCompound:canonicalS...	OCCN1CCN(CC\C=C/2\c3ccccc3Sc4ccc(cc24)C(F)(F)F)CC1
chemicalCompound:molecularF...	C23H25F3N2OS
chemicalCompound:moleculeId	80542
chemicalCompound:mwFreebase	434.518
chemicalCompound:alogp	4.819
chemicalCompound:hba	4
chemicalCompound:hbd	1
chemicalCompound:psa	52.01
chemicalCompound:rtb	6
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	3.667
chemicalCompound:acdLogD	3.437
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	434.518
chemicalCompound:acdMostBpk...	7.046
chemicalCompound:chemblId	CHEMBL54661
chemicalCompound:maxPhase	0
chemicalCompound:therapeuti...	0
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:180542
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	FLUPENTHIXOL
chemicalCompound:activity	activity:3651017, activity:3757221, activity:3811488, activity:3854456, activity:3951098, activity:4028204, activity:4104190, activity:4393058, activity:4398365, activity:4522113, activity:4595511, activity:4603034, activity:4740436, activity:4783751, activity:4980225, activity:5331006, activity:5337093, activity:5338332, activity:5508773, activity:5571150, activity:5572058, activity:5777123, activity:5777237, activity:5796048, activity:5851617, activity:5976291, activity:6164591, activity:6426199, activity:6442852, activity:6455503, activity:6846490, activity:6847975, activity:7029424, activity:7046734, activity:7112758, activity:7313851, activity:7434445, activity:7435392, activity:7438502, activity:7441422, activity:7457186, activity:7539588, activity:7548590, activity:7552489, activity:9333903, activity:10084796, activity:10293671