|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C18H17N5O7/c1-27-13-7-11(8-14(10-13)28-2)19-17-18(23(25)26)20-21(22(17)24)12-3-4-15-16(9-12)30-6-5-29-15/h3-4,7-10,19H,5-6H2,1-2H3
|
|
chemicalCompound:standardIn... |
JEKSJXRXDAOGRT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1cc(Nc2c(nn(c3ccc4OCCOc4c3)[n+]2[O-])[N+](=O)[O-])cc(OC)c1
|
|
chemicalCompound:molecularF... |
C18H17N5O7
|
|
chemicalCompound:moleculeId |
879708
|
|
chemicalCompound:mwFreebase |
415.357
|
|
chemicalCompound:alogp |
2.201
|
|
chemicalCompound:hba |
9
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
138.05
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.324
|
|
chemicalCompound:acdLogD |
2.324
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
415.357
|
|
chemicalCompound:acdMostBpk... |
2.888
|
|
chemicalCompound:chemblId |
CHEMBL1455824
|
|
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:3634312,
activity:3642157,
activity:3769293,
activity:3806237,
activity:3841091,
activity:3847668,
activity:3886788,
activity:3929916,
activity:3956459,
activity:4007952,
activity:4321546,
activity:4342046,
activity:4597948,
activity:4674767,
activity:4838259,
activity:4885645,
activity:4927543,
activity:5010860,
activity:5736412,
activity:5818176,
activity:5905551,
activity:5977989,
activity:6579730,
activity:6732200,
activity:6746099,
activity:6973791,
activity:7174479,
activity:7231560,
activity:7283954,
activity:7331084,
activity:7429860,
activity:7506290
|
