|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C31H23Cl6N2O/c32-23-6-1-20(2-7-23)31(21-3-8-24(33)9-4-21)39-14-13-38(19-39)17-30(27-12-11-26(35)16-29(27)37)40-18-22-5-10-25(34)15-28(22)36/h1-16,19,30-31H,17-18H2/q+1
|
|
chemicalCompound:standardIn... |
CTKNMSVWMRRCPW-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Clc1ccc(cc1)C(c2ccc(Cl)cc2)[n+]3ccn(CC(OCc4ccc(Cl)cc4Cl)c5ccc(Cl)cc5Cl)c3
|
|
chemicalCompound:molecularF... |
C31H23Cl6N2O
|
|
chemicalCompound:moleculeId |
691519
|
|
chemicalCompound:mwFreebase |
652.245
|
|
chemicalCompound:alogp |
11.512
|
|
chemicalCompound:hba |
1
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
18.04
|
|
chemicalCompound:rtb |
9
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.951
|
|
chemicalCompound:acdLogD |
5.951
|
|
chemicalCompound:fullMwt |
652.245
|
|
chemicalCompound:chemblId |
CHEMBL1229168
|
|
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:3807216,
activity:3848300,
activity:3919421,
activity:4075172,
activity:4362256,
activity:4522772,
activity:4559189,
activity:4736972,
activity:4782132,
activity:4787584,
activity:4820883,
activity:4917883,
activity:5052241,
activity:5337479,
activity:5345473,
activity:5731404,
activity:5776027,
activity:5779151,
activity:5976123,
activity:6457295,
activity:6797564,
activity:6862717,
activity:7331202,
activity:7453715,
activity:7492769,
activity:7502725,
activity:7527681,
activity:7546293,
activity:10101909
|
