|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H10N2O.ClH/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;/h2-6,14-15H,1H3;1H
|
|
chemicalCompound:standardIn... |
IBINNLDPMFWTTI-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.Cc1nccc2c3ccc(O)cc3[nH]c12
|
|
chemicalCompound:molecularF... |
C12H11ClN2O
|
|
chemicalCompound:moleculeId |
873459
|
|
chemicalCompound:mwFreebase |
198.221
|
|
chemicalCompound:alogp |
2.213
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
48.91
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.501
|
|
chemicalCompound:acdLogP |
2.424
|
|
chemicalCompound:acdLogD |
1.03
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
234.682
|
|
chemicalCompound:acdMostBpk... |
9.915
|
|
chemicalCompound:chemblId |
CHEMBL1449575
|
|
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:3690195,
activity:3717122,
activity:3774149,
activity:3777523,
activity:3802516,
activity:3893400,
activity:3979583,
activity:4020611,
activity:4097941,
activity:4161876,
activity:4485870,
activity:4593037,
activity:4796411,
activity:4836931,
activity:4871940,
activity:4879467,
activity:4957401,
activity:5026758,
activity:5341886,
activity:5514999,
activity:7018352,
activity:8233040,
activity:8353962,
activity:8364543,
activity:8387867,
activity:8443071,
activity:8471900,
activity:8556727,
activity:8621780,
activity:8633277,
activity:8700353,
activity:8706888,
activity:8738010,
activity:8758243,
activity:8846439,
activity:8882050,
activity:8949971,
activity:8987241,
activity:9050308,
activity:9056668,
activity:9146722,
activity:9166858,
activity:9195601,
activity:9275351,
activity:9335313,
activity:9345506,
activity:9404717,
activity:9411493,
activity:9488089,
activity:9490480,
activity:9659118,
activity:9699607,
activity:9737612,
activity:9802467,
activity:9831137,
activity:9846419,
activity:9879631,
activity:9913476,
activity:10012544,
activity:10054081,
activity:10070188,
activity:10073111,
activity:10146827,
activity:10233398,
activity:10327116
|
