|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H17ClN2O3/c1-13(23)21-12-17(14-7-3-4-8-15(14)21)22(19(24)11-20)16-9-5-6-10-18(16)25-2/h3-10,12H,11H2,1-2H3
|
|
chemicalCompound:standardIn... |
FKZSWIPTPGQJJO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccccc1N(C(=O)CCl)c2cn(C(=O)C)c3ccccc23
|
|
chemicalCompound:molecularF... |
C19H17ClN2O3
|
|
chemicalCompound:moleculeId |
748905
|
|
chemicalCompound:mwFreebase |
356.803
|
|
chemicalCompound:alogp |
3.532
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
51.54
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.357
|
|
chemicalCompound:acdLogD |
2.357
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
356.803
|
|
chemicalCompound:acdMostBpk... |
1.057
|
|
chemicalCompound:chemblId |
CHEMBL1325021
|
|
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:3842093,
activity:3847798,
activity:3952568,
activity:3987050,
activity:4321732,
activity:4705819,
activity:4732805,
activity:4771504,
activity:4811523,
activity:4847738,
activity:4928992,
activity:4931510,
activity:4975050,
activity:5330124,
activity:5453557,
activity:5563746,
activity:5564729,
activity:5616188,
activity:5693335,
activity:5730013,
activity:5900219,
activity:5975133,
activity:6547748,
activity:6557536,
activity:6757747,
activity:6835043,
activity:6992690,
activity:7039568,
activity:7049668,
activity:7141251,
activity:7202475,
activity:7295063,
activity:7443471,
activity:8260882,
activity:8609424,
activity:9632400,
activity:9770230
|
