|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H22BrNO2/c1-5-6-16-10(2)7-11-8-14(18-4)12(15)9-13(11)17-3/h8-10,16H,5-7H2,1-4H3
|
|
chemicalCompound:standardIn... |
UGQKMZIPUUQGHA-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CCCNC(C)Cc1cc(OC)c(Br)cc1OC
|
|
chemicalCompound:molecularF... |
C14 H22 Br N O2
|
|
chemicalCompound:moleculeId |
22006
|
|
chemicalCompound:mwFreebase |
316.234
|
|
chemicalCompound:alogp |
3.654
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
30.49
|
|
chemicalCompound:rtb |
7
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
3.943
|
|
chemicalCompound:acdLogD |
1.455
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
316.234
|
|
chemicalCompound:acdMostBpk... |
10.008
|
|
chemicalCompound:chemblId |
CHEMBL18762
|
|
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:263758,
activity:263759,
activity:585754,
activity:585755,
activity:585756,
activity:813423,
activity:813424,
activity:813425,
activity:813426,
activity:813427,
activity:813428,
activity:813429,
activity:813430,
activity:813431,
activity:813432,
activity:813433,
activity:813434,
activity:813435,
activity:813436,
activity:813437,
activity:813438,
activity:813439,
activity:813440
|
