|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C41H80NO6.BrH/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-35-47-40(44)39(42(4,5)34-37-46-38(3)43)41(45)48-36-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2;/h39H,6-37H2,1-5H3;1H/q+1;/p-1
|
|
chemicalCompound:standardIn... |
BNURHYIDUDUYJK-UHFFFAOYSA-M
|
|
chemicalCompound:canonicalS... |
[Br-].CCCCCCCCCCCCCCCCOC(=O)C(C(=O)OCCCCCCCCCCCCCCCC)[N+](C)(C)CCOC(=O)C
|
|
chemicalCompound:molecularF... |
C41H80BrNO6
|
|
chemicalCompound:moleculeId |
1309264
|
|
chemicalCompound:mwFreebase |
683.077
|
|
chemicalCompound:alogp |
12.174
|
|
chemicalCompound:hba |
6
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
78.9
|
|
chemicalCompound:rtb |
39
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
2
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
5.784
|
|
chemicalCompound:acdLogP |
12.293
|
|
chemicalCompound:acdLogD |
12.886
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
762.981
|
|
chemicalCompound:chemblId |
CHEMBL1987973
|
|
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:8289772,
activity:8339711,
activity:8354871,
activity:8373758,
activity:8389492,
activity:8475519,
activity:8544888,
activity:8636894,
activity:8697092,
activity:8713009,
activity:8737156,
activity:8845572,
activity:8872334,
activity:8897194,
activity:8940285,
activity:9040500,
activity:9056253,
activity:9137096,
activity:9157084,
activity:9186254,
activity:9261234,
activity:9267819,
activity:9329914,
activity:9403695,
activity:9478603,
activity:9489598,
activity:9658315,
activity:9664577,
activity:9741095,
activity:9756059,
activity:9830319,
activity:9861334,
activity:9902760,
activity:9932842,
activity:9965453,
activity:10050925,
activity:10052843,
activity:10114348,
activity:10141572,
activity:10223605,
activity:10252750,
activity:10296113,
activity:10342305,
activity:10401155,
activity:10412889,
activity:10523565,
activity:10533696,
activity:10565540,
activity:10584915,
activity:10641678,
activity:10656257,
activity:10673742,
activity:10698597,
activity:10767075,
activity:10823593
|
