|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11NO5/c17-8-11(5-9-1-3-12(18)14(20)6-9)16(22)10-2-4-13(19)15(21)7-10/h1-7,18-21H/b11-5+
|
|
chemicalCompound:standardIn... |
CANOJKGQDCJDOX-VZUCSPMQSA-N
|
|
chemicalCompound:canonicalS... |
Oc1ccc(\C=C(/C#N)\C(=O)c2ccc(O)c(O)c2)cc1O
|
|
chemicalCompound:molecularF... |
C16H11NO5
|
|
chemicalCompound:moleculeId |
87324
|
|
chemicalCompound:mwFreebase |
297.262
|
|
chemicalCompound:alogp |
2.573
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
121.78
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
7.48
|
|
chemicalCompound:acdLogP |
1.628
|
|
chemicalCompound:acdLogD |
1.323
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
297.262
|
|
chemicalCompound:chemblId |
CHEMBL56393
|
|
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:321859,
activity:321860,
activity:646400,
activity:646401,
activity:1163645,
activity:1163646,
activity:1163647,
activity:1163648,
activity:1163649,
activity:2202748,
activity:2709853,
activity:3439315,
activity:3488238,
activity:3489003,
activity:3489093,
activity:3489094,
activity:3489095,
activity:3489096,
activity:3489097,
activity:3618793,
activity:3634925,
activity:3649590,
activity:3673813,
activity:3693372,
activity:3695221,
activity:3730315,
activity:3764016,
activity:3798848,
activity:3867046,
activity:3897182,
activity:3940801,
activity:3988131,
activity:4026148,
activity:4117699,
activity:4138774,
activity:4278577,
activity:4349715,
activity:4358384,
activity:4419350,
activity:4454687,
activity:4519750,
activity:4528289,
activity:4533420,
activity:4535884,
activity:4538239,
activity:4626042,
activity:4680367,
activity:4715397,
activity:4723584,
activity:4729651,
activity:4745954,
activity:4805470,
activity:4808182,
activity:4809450,
activity:4822126,
activity:4832610,
activity:4837347,
activity:4848071,
activity:4853975,
activity:4925784,
activity:4965600,
activity:4966419,
activity:5011978,
activity:5023131,
activity:5034733,
activity:5052225
|
