675104

Source:http://linkedlifedata.com/resource/chembl/compound/675104

Download in:

Named Graph Language Inference

Statements in which the resource exists as a subject.
Predicate	Object
rdf:type	chembl:ChemicalCompound
chemicalCompound:parent	chemicalCompound:675164
chemicalCompound:synonym	synonym:675104_Isoetharine mesylate_OTHER
chemicalCompound:standardIn...	InChI=1S/C13H21NO3.CH4O3S/c1-4-10(14-8(2)3)13(17)9-5-6-11(15)12(16)7-9;1-5(2,3)4/h5-8,10,13-17H,4H2,1-3H3;1H3,(H,2,3,4)
chemicalCompound:standardIn...	SOYAGMVKMXZVNZ-UHFFFAOYSA-N
chemicalCompound:canonicalS...	CCC(NC(C)C)C(O)c1ccc(O)c(O)c1.CS(=O)(=O)O
chemicalCompound:molecularF...	C14H25NO6S
chemicalCompound:moleculeId	675104
chemicalCompound:mwFreebase	239.311
chemicalCompound:alogp	2
chemicalCompound:hba	4
chemicalCompound:hbd	4
chemicalCompound:psa	72.72
chemicalCompound:rtb	5
chemicalCompound:ro3Pass	N
chemicalCompound:numRo5viol...	0
chemicalCompound:medChemFri...	Y
chemicalCompound:acdMostApk...	9.59
chemicalCompound:acdLogP	1.187
chemicalCompound:acdLogD	-0.842
chemicalCompound:molecularS...	molecularSpecies:BASE
chemicalCompound:fullMwt	335.416
chemicalCompound:acdMostBpk...	9.439
chemicalCompound:chemblId	CHEMBL1201153
chemicalCompound:maxPhase	4
chemicalCompound:therapeuti...	1
chemicalCompound:dosedIngre...	Yes
chemicalCompound:structureT...	structureType:MOL
chemicalCompound:chebi	https://linkedlifedata.com/resource/chebi/id/CHEBI:775104
chemicalCompound:moleculeTy...	moleculeType:Small molecule
chemicalCompound:oral	No
chemicalCompound:parenteral	No
chemicalCompound:topical	Yes
chemicalCompound:blackBoxWa...	No
chemicalCompound:naturalPro...	No
chemicalCompound:proDrug	No
chemicalCompound:prefName	ISOETHARINE MESYLATE
chemicalCompound:activity	activity:3487913, activity:3487914, activity:3487915, activity:3487916, activity:3487917, activity:3487918, activity:3487919, activity:3492280, activity:3635980, activity:3646256, activity:3696122, activity:3703570, activity:3728707, activity:3756733, activity:3945728, activity:3954295, activity:3988965, activity:4007336, activity:4034900, activity:4048368, activity:4130623, activity:4204512, activity:4278653, activity:4294463, activity:4305733, activity:4356202, activity:4361322, activity:4518900, activity:4535960, activity:4538302, activity:4604983, activity:4612148, activity:4746030, activity:4929769, activity:4933986, activity:4966481, activity:5021245, activity:5076088, activity:5348059, activity:5412768, activity:5475082, activity:5748707, activity:5751330, activity:5825582, activity:5856511, activity:6551107, activity:6827751, activity:6831259, activity:6848552, activity:6894327, activity:7012673, activity:7021644, activity:7179185, activity:7301421, activity:7461168