|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H14N2O2/c1-9-4-6-10(7-5-9)12-14-11(8-15(2)3)13(16)17-12/h4-8H,1-3H3/b11-8-
|
|
chemicalCompound:standardIn... |
CFEDQSBXLMNVQP-FLIBITNWSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)\C=C\1/N=C(OC1=O)c2ccc(C)cc2
|
|
chemicalCompound:molecularF... |
C13H14N2O2
|
|
chemicalCompound:moleculeId |
862439
|
|
chemicalCompound:mwFreebase |
230.262
|
|
chemicalCompound:alogp |
1.821
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
41.9
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.987
|
|
chemicalCompound:acdLogD |
1.981
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
230.262
|
|
chemicalCompound:acdMostBpk... |
6.719
|
|
chemicalCompound:chemblId |
CHEMBL1438555
|
|
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:3820533,
activity:3832985,
activity:4334626,
activity:4467250,
activity:4748169,
activity:5007150,
activity:5441560,
activity:5677753,
activity:5726000,
activity:5891635,
activity:6552725,
activity:7414686,
activity:7512797
|
