674520

Source:http://linkedlifedata.com/resource/chembl/compound/674520

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
chemicalCompound:parent	chemicalCompound:16485
chemicalCompound:synonym	synonym:674520_Caffeine citrate_OTHER
chemicalCompound:standardIn...	InChI=1S/C8H10N4O2.C6H8O7/c1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;7-3(8)1-6(13,5(11)12)2-4(9)10/h4H,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
chemicalCompound:standardIn...	RCQXSQPPHJPGOF-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CN1C(=O)N(C)c2ncn(C)c2C1=O.OC(=O)CC(O)(CC(=O)O)C(=O)O
chemicalCompound:molecularF...	C14H18N4O9
chemicalCompound:moleculeId	674520
chemicalCompound:mwFreebase	194.191
chemicalCompound:alogp	-0.1
chemicalCompound:hba	3
chemicalCompound:hbd	0
chemicalCompound:psa	58.44
chemicalCompound:rtb	0
chemicalCompound:ro3Pass	Y
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdLogP	-0.628
chemicalCompound:acdLogD	-0.628
chemicalCompound:molecularS...	molecularSpecies:NEUTRAL
chemicalCompound:fullMwt	386.314
chemicalCompound:acdMostBpk...	0.523
chemicalCompound:chemblId	CHEMBL1200569
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	Yes
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:774520
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	Yes
chemicalCompound:parenteral	Yes
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	Yes
chemicalCompound:proDrug	No
chemicalCompound:prefName	CAFFEINE CITRATE
chemicalCompound:firstAppro...	1999