|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C21H25ClN2O3/c22-19-8-6-18(7-9-19)21(17-4-2-1-3-5-17)24-12-10-23(11-13-24)14-15-27-16-20(25)26/h1-9,21H,10-16H2,(H,25,26)
|
|
chemicalCompound:standardIn... |
ZKLPARSLTMPFCP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OC(=O)COCCN1CCN(CC1)C(c2ccccc2)c3ccc(Cl)cc3
|
|
chemicalCompound:molecularF... |
C21H25ClN2O3
|
|
chemicalCompound:moleculeId |
111185
|
|
chemicalCompound:mwFreebase |
388.888
|
|
chemicalCompound:alogp |
0.453
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
53.01
|
|
chemicalCompound:rtb |
8
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
3.464
|
|
chemicalCompound:acdLogP |
1.618
|
|
chemicalCompound:acdLogD |
-1.449
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
388.888
|
|
chemicalCompound:acdMostBpk... |
6.709
|
|
chemicalCompound:chemblId |
CHEMBL1000
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
1
|
|
chemicalCompound:dosedIngre... |
No
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
Yes
|
|
chemicalCompound:parenteral |
No
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
CETIRIZINE
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1996
|
|
chemicalCompound:activity |
activity:366415,
activity:366416,
activity:366417,
activity:366418,
activity:366419,
activity:366420,
activity:366421,
activity:366422,
activity:366423,
activity:366424,
activity:366425,
activity:366426,
activity:366427,
activity:366428,
activity:366429,
activity:366430,
activity:366431,
activity:366432,
activity:366433,
activity:366434,
activity:366435,
activity:366436,
activity:366437,
activity:366438,
activity:366439,
activity:366440,
activity:366441,
activity:366442,
activity:366443,
activity:366444,
activity:366445,
activity:366446,
activity:366447,
activity:366448,
activity:366449,
activity:366450,
activity:366451,
activity:366452,
activity:366453,
activity:366454,
activity:366455,
activity:366456,
activity:455465,
activity:455466,
activity:616914,
activity:616915,
activity:651422,
activity:666122,
activity:934456,
activity:1050644,
activity:1405099,
activity:1405100,
activity:1405101,
activity:1405102,
activity:1405103,
activity:1405104,
activity:1405105,
activity:1405106,
activity:1405107,
activity:1405108
|
