674896

Source:http://linkedlifedata.com/resource/chembl/compound/674896

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:46073
chemicalCompound:synonym	synonym:674896_Calcium Trisodium Pentetate_BAN, synonym:674896_Calcium Trisodium Pentetate_INN, synonym:674896_Pentetate Calcium Trisodium_USAN
chemicalCompound:standardIn...	InChI=1S/C14H23N3O10.Ca.3Na/c18-10(19)5-15(1-3-16(6-11(20)21)7-12(22)23)2-4-17(8-13(24)25)9-14(26)27;;;;/h1-9H2,(H,18,19)(H,20,21)(H,22,23)(H,24,25)(H,26,27);;;;/q;+2;3*+1/p-5
chemicalCompound:standardIn...	AYFCVLSUPGCQKD-UHFFFAOYSA-I
chemicalCompound:canonicalS...	[Na+].[Na+].[Na+].[Ca+2].[O-]C(=O)CN(CCN(CC(=O)[O-])CC(=O)[O-])CCN(CC(=O)[O-])CC(=O)[O-]
chemicalCompound:molecularF...	C14H18CaN3Na3O10
chemicalCompound:moleculeId	674896
chemicalCompound:mwFreebase	393.346
chemicalCompound:alogp	-11.1
chemicalCompound:hba	13
chemicalCompound:hbd	5
chemicalCompound:psa	196.21
chemicalCompound:rtb	16
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	1.481
chemicalCompound:acdLogP	-1.361
chemicalCompound:acdLogD	-7.356
chemicalCompound:molecularS...	molecularSpecies:ZWITTERION
chemicalCompound:fullMwt	497.354
chemicalCompound:acdMostBpk...	11.239
chemicalCompound:chemblId	CHEMBL1200945
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	Yes
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:774896
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	Yes
chemicalCompound:topical	Yes
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	PENTETATE CALCIUM TRISODIUM
chemicalCompound:firstAppro...	2004
chemicalCompound:activity	activity:718714, activity:718715, activity:718716, activity:718717, activity:718718, activity:718719, activity:718720, activity:718721, activity:718722, activity:718723, activity:718724, activity:718725, activity:718726, activity:718727