|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H19N2O2/c1-13(2)12(15)16-11-8-6-7-10(9-11)14(3,4)5/h6-9H,1-5H3/q+1
|
|
chemicalCompound:standardIn... |
ALWKGYPQUAPLQC-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)C(=O)Oc1cccc(c1)[N+](C)(C)C
|
|
chemicalCompound:molecularF... |
C12H19N2O2
|
|
chemicalCompound:moleculeId |
14126
|
|
chemicalCompound:mwFreebase |
223.291
|
|
chemicalCompound:alogp |
0.511
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
29.54
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-2.088
|
|
chemicalCompound:acdLogD |
-2.088
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
223.291
|
|
chemicalCompound:chemblId |
CHEMBL278020
|
|
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:3621834,
activity:4807582,
activity:4857878,
activity:5718929,
activity:5989031,
activity:5996695,
activity:6010460,
activity:6012424,
activity:6013682,
activity:6017017,
activity:6032981,
activity:6066445,
activity:6069666,
activity:6072299,
activity:6884808,
activity:7195961
|
