|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C17H15NO2/c1-2-9-18-10-7-12(8-11-18)15-16(19)13-5-3-4-6-14(13)17(15)20/h3-8,10-11H,2,9H2,1H3
|
|
chemicalCompound:standardIn... |
KRJAEYDFBGVIJB-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCCN1C=CC(=C2C(=O)c3ccccc3C2=O)C=C1
|
|
chemicalCompound:molecularF... |
C17H15NO2
|
|
chemicalCompound:moleculeId |
796773
|
|
chemicalCompound:mwFreebase |
265.306
|
|
chemicalCompound:alogp |
2.248
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
37.38
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.036
|
|
chemicalCompound:acdLogD |
2.036
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
265.306
|
|
chemicalCompound:acdMostBpk... |
3.66
|
|
chemicalCompound:chemblId |
CHEMBL1372889
|
|
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:3656860,
activity:3657569,
activity:3694792,
activity:3696670,
activity:3700418,
activity:3770423,
activity:3780673,
activity:3829388,
activity:3852938,
activity:3884699,
activity:3906159,
activity:3951902,
activity:3953571,
activity:3956722,
activity:4064363,
activity:4083308,
activity:4116980,
activity:4170866,
activity:4279191,
activity:4365731,
activity:4539608,
activity:4545586,
activity:4706012,
activity:4724934,
activity:4775462,
activity:4779257,
activity:4799635,
activity:4801339,
activity:4851668,
activity:4866799,
activity:4870215,
activity:4900064,
activity:4909556,
activity:4909731,
activity:4978354,
activity:4995779,
activity:5329499,
activity:5423332,
activity:5514371,
activity:5588849,
activity:5657425,
activity:5801234,
activity:5856896,
activity:5861105,
activity:5878790,
activity:5889099,
activity:7009628,
activity:7208722,
activity:7350589,
activity:7416491,
activity:7447028,
activity:7447556,
activity:10115003,
activity:10427436
|
