|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C22H23NO3.ClH/c1-23-14-18(12-16-4-8-20(25-2)9-5-16)22(24)19(15-23)13-17-6-10-21(26-3)11-7-17;/h4-13H,14-15H2,1-3H3;1H/b18-12+,19-13+;
|
|
chemicalCompound:standardIn... |
WSEGIQFRIZFEMT-VIWUVAGBSA-N
|
|
chemicalCompound:canonicalS... |
Cl.COc1ccc(\C=C\2/CN(C)C\C(=C/c3ccc(OC)cc3)\C2=O)cc1
|
|
chemicalCompound:molecularF... |
C22H24ClNO3
|
|
chemicalCompound:moleculeId |
1288147
|
|
chemicalCompound:mwFreebase |
349.423
|
|
chemicalCompound:alogp |
3.874
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
38.77
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.082
|
|
chemicalCompound:acdLogD |
2.078
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
385.884
|
|
chemicalCompound:acdMostBpk... |
5.39
|
|
chemicalCompound:chemblId |
CHEMBL1966856
|
|
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:8265758,
activity:8267576,
activity:8317275,
activity:8332485,
activity:8422251,
activity:8438107,
activity:8453433,
activity:8491215,
activity:8522402,
activity:8537914,
activity:8618719,
activity:8675055,
activity:8695268,
activity:8790281,
activity:8792918,
activity:8822989,
activity:8866118,
activity:8925656,
activity:8988973,
activity:9012117,
activity:9022227,
activity:9112646,
activity:9115008,
activity:9206376,
activity:9239192,
activity:9250029,
activity:9307775,
activity:9384299,
activity:9460903,
activity:9467871,
activity:9641166,
activity:9723254,
activity:9733901,
activity:9813079,
activity:9839264,
activity:9880706,
activity:9910804,
activity:9943382,
activity:10042041,
activity:10119494,
activity:10166130,
activity:10201598,
activity:10234860,
activity:10274306,
activity:10285472,
activity:10390232,
activity:10410902,
activity:10459684,
activity:10544301,
activity:10619997,
activity:10634850,
activity:10722187,
activity:10738047,
activity:10745172
|
