|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H12N2O2/c1-9(17)12-7-8-13(18-12)14-15-10-5-3-4-6-11(10)16(14)2/h3-8H,1-2H3
|
|
chemicalCompound:standardIn... |
KROALLFMYQSZJI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC(=O)c1oc(cc1)c2nc3ccccc3n2C
|
|
chemicalCompound:molecularF... |
C14H12N2O2
|
|
chemicalCompound:moleculeId |
792929
|
|
chemicalCompound:mwFreebase |
240.257
|
|
chemicalCompound:alogp |
2.903
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
48.03
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0.512
|
|
chemicalCompound:acdLogD |
0.511
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
240.257
|
|
chemicalCompound:acdMostBpk... |
4.598
|
|
chemicalCompound:chemblId |
CHEMBL1369045
|
|
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:3709000,
activity:3802995,
activity:3833519,
activity:3873095,
activity:3904938,
activity:3951422,
activity:3982221,
activity:4009332,
activity:4016592,
activity:4057893,
activity:4130956,
activity:4280911,
activity:4299965,
activity:4335279,
activity:4359016,
activity:4400628,
activity:4413533,
activity:4465996,
activity:4732074,
activity:4738249,
activity:4799803,
activity:4823054,
activity:4852579,
activity:4876705,
activity:4978482,
activity:5005004,
activity:5053664,
activity:5339631,
activity:5412192,
activity:5467841,
activity:5500176,
activity:5541554,
activity:5562310,
activity:5653286,
activity:5876057,
activity:6584952,
activity:6854013,
activity:6972938,
activity:7037484,
activity:7039393,
activity:7176563,
activity:7418048,
activity:7468796,
activity:7559059
|
