|
rdf:type |
|
|
chemicalCompound:parent |
|
|
chemicalCompound:standardIn... |
InChI=1S/C12H28N4O4.BrH/c1-5-13-17-9-3-11-19-15-7-2-8-16-20-12-4-10-18-14-6-1;/h13-16H,1-12H2;1H
|
|
chemicalCompound:standardIn... |
STWCXMVYEURJIQ-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
Br.C1CNOCCCONCCCNOCCCONC1
|
|
chemicalCompound:molecularF... |
C12H29BrN4O4
|
|
chemicalCompound:moleculeId |
1307049
|
|
chemicalCompound:mwFreebase |
292.375
|
|
chemicalCompound:alogp |
-2.242
|
|
chemicalCompound:hba |
8
|
|
chemicalCompound:hbd |
4
|
|
chemicalCompound:psa |
85.04
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
0
|
|
chemicalCompound:acdLogD |
-0.004
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
373.287
|
|
chemicalCompound:acdMostBpk... |
5.358
|
|
chemicalCompound:chemblId |
CHEMBL1985758
|
|
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:8227083,
activity:8316735,
activity:8345276,
activity:8391141,
activity:8424542,
activity:8439605,
activity:8486312,
activity:8524020,
activity:8647967,
activity:8649906,
activity:8681572,
activity:8767734,
activity:8770188,
activity:8799895,
activity:8865897,
activity:8902957,
activity:8919147,
activity:8966440,
activity:8982287,
activity:9078571,
activity:9103679,
activity:9179060,
activity:9204157,
activity:9282958,
activity:9305461,
activity:9316071,
activity:9366173,
activity:9449981,
activity:9513258,
activity:9531557,
activity:9681191,
activity:9744942,
activity:9798220,
activity:9882864,
activity:9920860,
activity:9954317,
activity:10024281,
activity:10048770,
activity:10078292,
activity:10157198,
activity:10176297,
activity:10203665,
activity:10245163,
activity:10280497,
activity:10321740,
activity:10359449,
activity:10405271,
activity:10425058,
activity:10475150,
activity:10586642,
activity:10601875,
activity:10662688,
activity:10699931,
activity:10720116,
activity:10770987,
activity:10813951
|
