|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H18N3S.ClH.3H2O/c1-18(2)11-5-7-13-15(9-11)20-16-10-12(19(3)4)6-8-14(16)17-13;;;;/h5-10H,1-4H3;1H;3*1H2/q+1;;;;/p-1
|
|
chemicalCompound:standardIn... |
XQAXGZLFSSPBMK-UHFFFAOYSA-M
|
|
chemicalCompound:canonicalS... |
O.O.O.[Cl-].CN(C)c1ccc2nc3ccc(cc3[s+]c2c1)N(C)C
|
|
chemicalCompound:molecularF... |
C16H24ClN3O3S
|
|
chemicalCompound:moleculeId |
563451
|
|
chemicalCompound:mwFreebase |
284.399
|
|
chemicalCompound:alogp |
4.227
|
|
chemicalCompound:hba |
0
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
30.67
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
373.898
|
|
chemicalCompound:acdMostBpk... |
4.177
|
|
chemicalCompound:chemblId |
CHEMBL550495
|
|
chemicalCompound:maxPhase |
0
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:activity |
activity:2678388,
activity:3607753,
activity:3656402,
activity:3658584,
activity:3698479,
activity:3698699,
activity:3764602,
activity:3768731,
activity:3769525,
activity:3773611,
activity:3774849,
activity:3777937,
activity:3778949,
activity:3885038,
activity:3894634,
activity:3902908,
activity:3904816,
activity:3919760,
activity:3933905,
activity:3950126,
activity:3951386,
activity:4017045,
activity:4057269,
activity:4078806,
activity:4106432,
activity:4115160,
activity:4192175,
activity:4291509,
activity:4371334,
activity:4467829,
activity:4533726,
activity:4587265,
activity:4674499,
activity:4717901,
activity:4723543,
activity:4749394,
activity:4765032,
activity:4783700,
activity:4868912,
activity:4872714,
activity:4876657,
activity:4878217,
activity:4880253,
activity:4881395,
activity:4896461,
activity:4901645,
activity:4902121,
activity:4976554,
activity:4984486,
activity:4998169,
activity:5019644,
activity:5022751,
activity:5066921,
activity:5069047,
activity:5078285,
activity:5960765,
activity:6739354,
activity:6750644,
activity:7050732,
activity:7052273,
activity:7062877
|
