|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C11H19N2O/c1-13(2,3)10-5-4-8-12-9-6-7-11(12)14/h6-10H2,1-3H3/q+1
|
|
chemicalCompound:standardIn... |
CANZROMYQDHYHR-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
C[N+](C)(C)CC#CCN1CCCC1=O
|
|
chemicalCompound:molecularF... |
C11H19N2O
|
|
chemicalCompound:moleculeId |
68251
|
|
chemicalCompound:mwFreebase |
195.281
|
|
chemicalCompound:alogp |
-0.791
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
20.31
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-2.07
|
|
chemicalCompound:acdLogD |
-2.07
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
195.281
|
|
chemicalCompound:chemblId |
CHEMBL44674
|
|
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:chebiParen... |
|
|
chemicalCompound:activity |
activity:3675723,
activity:3910812,
activity:3914396,
activity:4521344,
activity:4532092,
activity:4588905,
activity:4620277,
activity:4634278,
activity:4853757,
activity:4994218,
activity:5526106,
activity:5570941,
activity:5739720,
activity:5779113,
activity:5978823,
activity:5996759,
activity:6001528,
activity:6005016,
activity:6005907,
activity:6012458,
activity:6016575,
activity:6033056,
activity:6066507,
activity:6069727,
activity:6071465,
activity:6782426,
activity:6855263,
activity:7498561,
activity:7516440,
activity:7516887,
activity:7545252
|
