673274

Source:http://linkedlifedata.com/resource/chembl/compound/673274

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Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
chemicalCompound:synonym	synonym:673274_Fosaprepitant_OTHER
chemicalCompound:standardIn...	InChI=1S/C23H22F7N4O6P/c1-12(14-8-15(22(25,26)27)10-16(9-14)23(28,29)30)40-20-19(13-2-4-17(24)5-3-13)33(6-7-39-20)11-18-31-21(35)34(32-18)41(36,37)38/h2-5,8-10,12,19-20H,6-7,11H2,1H3,(H,31,32,35)(H2,36,37,38)/t12-,19+,20-/m1/s1
chemicalCompound:standardIn...	BARDROPHSZEBKC-OITMNORJSA-N
chemicalCompound:canonicalS...	C[C@@H](O[C@H]1OCCN(Cc2nc(O)n(n2)P(=O)(O)O)[C@H]1c3ccc(F)cc3)c4cc(cc(c4)C(F)(F)F)C(F)(F)F
chemicalCompound:molecularF...	C23H22F7N4O6P
chemicalCompound:moleculeId	673274
chemicalCompound:mwFreebase	614.407
chemicalCompound:alogp	4.997
chemicalCompound:hba	9
chemicalCompound:hbd	3
chemicalCompound:psa	139.98
chemicalCompound:rtb	9
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	1
chemicalCompound:medChemFri...	N
chemicalCompound:acdMostApk...	-2.099
chemicalCompound:acdLogP	3.161
chemicalCompound:acdLogD	-1.339
chemicalCompound:molecularS...	molecularSpecies:ACID
chemicalCompound:fullMwt	614.407
chemicalCompound:acdMostBpk...	3.337
chemicalCompound:chemblId	CHEMBL1199324
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	No
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:773274
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	Yes
chemicalCompound:topical	No
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	FOSAPREPITANT
chemicalCompound:firstAppro...	2008