|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H12N2O.ClH/c1-8-13-11(5-6-14-8)10-4-3-9(16-2)7-12(10)15-13;/h3-7,15H,1-2H3;1H
|
|
chemicalCompound:standardIn... |
VNPLYCKZIUTKJM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Cl.COc1ccc2c(c1)[nH]c3c(C)nccc23
|
|
chemicalCompound:molecularF... |
C13H13ClN2O
|
|
chemicalCompound:moleculeId |
1017751
|
|
chemicalCompound:mwFreebase |
212.247
|
|
chemicalCompound:alogp |
2.438
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
37.9
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.054
|
|
chemicalCompound:acdLogD |
1.749
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
248.708
|
|
chemicalCompound:acdMostBpk... |
8.711
|
|
chemicalCompound:chemblId |
CHEMBL1593867
|
|
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:4261458,
activity:4314787,
activity:5447955,
activity:5596866,
activity:5679658,
activity:5717399,
activity:5818499,
activity:5883501,
activity:6521277,
activity:6762822,
activity:6894635,
activity:7062550,
activity:7129965,
activity:7563387
|
