|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H18N2O5S/c1-21(18,19)14-12-8-7-10(15(16)17)9-13(12)20-11-5-3-2-4-6-11/h7-9,11,14H,2-6H2,1H3
|
|
chemicalCompound:standardIn... |
KTDZCOWXCWUPEO-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CS(=O)(=O)Nc1ccc(cc1OC2CCCCC2)[N+](=O)[O-]
|
|
chemicalCompound:molecularF... |
C13H18N2O5S
|
|
chemicalCompound:moleculeId |
1699
|
|
chemicalCompound:mwFreebase |
314.357
|
|
chemicalCompound:alogp |
2.477
|
|
chemicalCompound:hba |
5
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
109.6
|
|
chemicalCompound:rtb |
5
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
6.331
|
|
chemicalCompound:acdLogP |
3.35
|
|
chemicalCompound:acdLogD |
2.294
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
314.357
|
|
chemicalCompound:chemblId |
CHEMBL7162
|
|
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:prefName |
NS-398
|
|
chemicalCompound:activity |
activity:210691,
activity:335995,
activity:335996,
activity:335997,
activity:335998,
activity:335999,
activity:392574,
activity:392575,
activity:392576,
activity:392577,
activity:410729,
activity:410730,
activity:410731,
activity:410732,
activity:410733,
activity:410734,
activity:410735,
activity:410736,
activity:410737,
activity:459654,
activity:459655,
activity:512542,
activity:512543,
activity:512544,
activity:573001,
activity:573002,
activity:573003,
activity:573004,
activity:696919,
activity:696920,
activity:716083,
activity:716084,
activity:716085,
activity:716086,
activity:716087,
activity:716088,
activity:716089,
activity:716090,
activity:716091,
activity:761628,
activity:761629,
activity:761630,
activity:761631,
activity:761632,
activity:855108,
activity:855109,
activity:859651,
activity:859652,
activity:859653,
activity:859654,
activity:859655,
activity:859656,
activity:919085,
activity:919086,
activity:919087,
activity:1275501,
activity:1275502,
activity:1681812,
activity:1681843,
activity:1681850,
activity:1681854,
activity:1790612,
activity:1855435,
activity:1855436,
activity:1953991
|
