|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H10N2O.ClH.H2O/c1-7-12-10(4-5-13-7)9-3-2-8(15)6-11(9)14-12;;/h2-6,14-15H,1H3;1H;1H2
|
|
chemicalCompound:standardIn... |
INUGWPNCFPOEQX-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
O.Cl.Cc1nccc2c3ccc(O)cc3[nH]c12
|
|
chemicalCompound:molecularF... |
C12H13ClN2O2
|
|
chemicalCompound:moleculeId |
959119
|
|
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 |
252.697
|
|
chemicalCompound:acdMostBpk... |
9.915
|
|
chemicalCompound:chemblId |
CHEMBL1535235
|
|
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:3664291,
activity:3711523,
activity:3741927,
activity:4178903,
activity:4497068,
activity:4768825,
activity:4856298,
activity:4857730,
activity:4998344,
activity:5517699,
activity:5771236,
activity:5986726,
activity:5996653,
activity:6055226,
activity:6066401,
activity:6069631
|
