|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H12N2O2/c1-15(2)8-9-7-12-13(17)10-5-3-4-6-11(10)16(12)14(9)18/h3-8H,1-2H3/b9-8+
|
|
chemicalCompound:standardIn... |
XTONMKJWXCEIEE-CMDGGOBGSA-N
|
|
chemicalCompound:canonicalS... |
CN(C)\C=C\1/C=C2N(C1=O)c3ccccc3C2=O
|
|
chemicalCompound:molecularF... |
C14H12N2O2
|
|
chemicalCompound:moleculeId |
755079
|
|
chemicalCompound:mwFreebase |
240.257
|
|
chemicalCompound:alogp |
0.764
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
40.62
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
-0.084
|
|
chemicalCompound:acdLogD |
-0.084
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
240.257
|
|
chemicalCompound:acdMostBpk... |
3.325
|
|
chemicalCompound:chemblId |
CHEMBL1331195
|
|
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:3606825,
activity:3629955,
activity:3675406,
activity:3736028,
activity:3760188,
activity:3794367,
activity:4050389,
activity:4238623,
activity:4340261,
activity:4384338,
activity:4483752,
activity:4733307,
activity:4745490,
activity:5067073,
activity:5513709,
activity:5516738,
activity:5567748,
activity:5569715,
activity:5623993,
activity:5660096,
activity:5854143,
activity:5865956,
activity:6459137,
activity:6725799,
activity:6802526,
activity:6889440,
activity:6997520,
activity:7039515,
activity:7067372,
activity:7210702,
activity:7413777,
activity:7552237
|
