|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C20H14Cl3N3/c21-17-4-2-1-3-14(17)15-10-25-11-16(15)20(26-8-7-24-12-26)13-5-6-18(22)19(23)9-13/h1-12,20,25H
|
|
chemicalCompound:standardIn... |
XVUBDJKFEBNYCA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc(cc1Cl)C(c2c[nH]cc2c3ccccc3Cl)n4ccnc4
|
|
chemicalCompound:molecularF... |
C20 H14 Cl3 N3
|
|
chemicalCompound:moleculeId |
222222
|
|
chemicalCompound:mwFreebase |
402.704
|
|
chemicalCompound:alogp |
5.724
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
33.61
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
6.331
|
|
chemicalCompound:acdLogD |
6.302
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
402.704
|
|
chemicalCompound:acdMostBpk... |
6.203
|
|
chemicalCompound:chemblId |
CHEMBL135421
|
|
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:1244119,
activity:1244120,
activity:1244121,
activity:1244122,
activity:1244123,
activity:1244124,
activity:1244125,
activity:1244126,
activity:1244127,
activity:1244128,
activity:1244129,
activity:1244130,
activity:1244131,
activity:1244132,
activity:1244133,
activity:1244134
|
