|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H19NO2.ClH/c17-15(7-6-14-4-2-1-3-5-14)8-9-16-10-12-18-13-11-16;/h1-7H,8-13H2;1H/b7-6+;
|
|
chemicalCompound:standardIn... |
GWNLEXKNAOCIOV-UHDJGPCESA-N
|
|
chemicalCompound:canonicalS... |
Cl.O=C(CCN1CCOCC1)\C=C\c2ccccc2
|
|
chemicalCompound:molecularF... |
C15H20ClNO2
|
|
chemicalCompound:moleculeId |
547533
|
|
chemicalCompound:mwFreebase |
245.317
|
|
chemicalCompound:alogp |
1.97
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
29.54
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
1.448
|
|
chemicalCompound:acdLogD |
1.398
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
281.778
|
|
chemicalCompound:acdMostBpk... |
6.485
|
|
chemicalCompound:chemblId |
CHEMBL542969
|
|
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:31913,
activity:31914,
activity:31915,
activity:31916,
activity:31917,
activity:31918,
activity:31919,
activity:31920,
activity:31921,
activity:31922,
activity:31923,
activity:31924,
activity:31925,
activity:31926,
activity:31927,
activity:5393169,
activity:6437631,
activity:6739172,
activity:6868134,
activity:6981094,
activity:7077629,
activity:7218331,
activity:7461094,
activity:7482382,
activity:7490738,
activity:7550000,
activity:8229275,
activity:8279649,
activity:8347531,
activity:8379967,
activity:8417082,
activity:8446200,
activity:8483527,
activity:8514572,
activity:8535043,
activity:8611579,
activity:8613393,
activity:8679227,
activity:8703337,
activity:8725414,
activity:8822169,
activity:8829082,
activity:8873979,
activity:8893719,
activity:8983702,
activity:9008366,
activity:9033209,
activity:9056758,
activity:9098860,
activity:9140604,
activity:9158791,
activity:9200320,
activity:9205575,
activity:9247256,
activity:9331523,
activity:9337012,
activity:9337808,
activity:9394702,
activity:9396542,
activity:9475708,
activity:9531223,
activity:9538201,
activity:9541800,
activity:9642985,
activity:9737930,
activity:9766560
|
