|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H18N2O2/c1-3-10-9(2)13(15)11-7-5-4-6-8-12(11)14(10)16/h3-8H2,1-2H3
|
|
chemicalCompound:standardIn... |
ITXLDHDJBVNSAE-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCc1c(C)[n+]([O-])c2CCCCCc2[n+]1[O-]
|
|
chemicalCompound:molecularF... |
C12H18N2O2
|
|
chemicalCompound:moleculeId |
794581
|
|
chemicalCompound:mwFreebase |
222.284
|
|
chemicalCompound:alogp |
1.056
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
50.92
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
-0.717
|
|
chemicalCompound:acdLogD |
-0.717
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
222.284
|
|
chemicalCompound:acdMostBpk... |
3.027
|
|
chemicalCompound:chemblId |
CHEMBL1370697
|
|
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 |
|
