|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H11N/c1-12-6-5-9-14(15-12)11-10-13-7-3-2-4-8-13/h2-9H,1H3
|
|
chemicalCompound:standardIn... |
NEWKHUASLBMWRE-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cc1cccc(n1)C#Cc2ccccc2
|
|
chemicalCompound:molecularF... |
C14H11N
|
|
chemicalCompound:moleculeId |
100257
|
|
chemicalCompound:mwFreebase |
193.244
|
|
chemicalCompound:alogp |
3.499
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
12.89
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
4.321
|
|
chemicalCompound:acdLogD |
4.321
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
193.244
|
|
chemicalCompound:acdMostBpk... |
2.965
|
|
chemicalCompound:chemblId |
CHEMBL66654
|
|
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:361452,
activity:361453,
activity:361454,
activity:361455,
activity:361456,
activity:361457,
activity:361458,
activity:361459,
activity:489503,
activity:489504,
activity:669518,
activity:669519,
activity:669520,
activity:669521,
activity:1118031,
activity:1135109,
activity:1135110,
activity:1135111,
activity:1135112,
activity:1135113,
activity:1135114,
activity:1135115,
activity:1135116,
activity:1135117,
activity:1135118,
activity:1135119,
activity:1435734,
activity:1439937,
activity:1675966,
activity:1710526,
activity:1740905,
activity:1740911,
activity:1765686,
activity:1857373,
activity:1857384,
activity:1898968,
activity:1906492,
activity:1971779,
activity:1971815,
activity:1971817,
activity:2018592,
activity:2018610,
activity:2024526,
activity:2116767,
activity:2116872,
activity:2160234,
activity:2160248,
activity:2160263,
activity:2160274,
activity:2160284,
activity:2160299,
activity:2160310,
activity:2623858,
activity:2623898,
activity:2623961,
activity:2623962,
activity:2623963,
activity:3222906,
activity:3222910,
activity:3316166,
activity:3381160,
activity:3381281,
activity:3381287,
activity:3395833,
activity:3395835,
activity:3395837,
activity:3395850
|
