|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H18ClNO3/c20-14-19(22)21(10-4-7-15-5-2-1-3-6-15)16-8-9-17-18(13-16)24-12-11-23-17/h1-9,13H,10-12,14H2/b7-4+
|
|
chemicalCompound:standardIn... |
WCNGHJWXHCWDNG-QPJJXVBHSA-N
|
|
chemicalCompound:canonicalS... |
ClCC(=O)N(C\C=C\c1ccccc1)c2ccc3OCCOc3c2
|
|
chemicalCompound:molecularF... |
C19H18ClNO3
|
|
chemicalCompound:moleculeId |
847385
|
|
chemicalCompound:mwFreebase |
343.804
|
|
chemicalCompound:alogp |
3.526
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
38.77
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.875
|
|
chemicalCompound:acdLogD |
3.875
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
343.804
|
|
chemicalCompound:acdMostBpk... |
0.601
|
|
chemicalCompound:chemblId |
CHEMBL1423501
|
|
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:3644981,
activity:3762911,
activity:3855829,
activity:3987018,
activity:4025766,
activity:4093468,
activity:4140570,
activity:4302929,
activity:4318889,
activity:4553421,
activity:4716482,
activity:4810789,
activity:4811491,
activity:5462601,
activity:5563712,
activity:5564700,
activity:5595643,
activity:5907566,
activity:6713134,
activity:6772934,
activity:6779692,
activity:7101044,
activity:7220709,
activity:7318480,
activity:7375941,
activity:7391795
|
