|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H18N2O5S3/c1-12-4-7-15(8-5-12)29(23,24)20-21-18(22)17(28-19(21)27)11-13-10-14(25-2)6-9-16(13)26-3/h4-11,20H,1-3H3/b17-11-
|
|
chemicalCompound:standardIn... |
KRYIDHBPISMBFP-BOPFTXTBSA-N
|
|
chemicalCompound:canonicalS... |
COc1ccc(OC)c(\C=C\2/SC(=S)N(NS(=O)(=O)c3ccc(C)cc3)C2=O)c1
|
|
chemicalCompound:molecularF... |
C19H18N2O5S3
|
|
chemicalCompound:moleculeId |
840485
|
|
chemicalCompound:mwFreebase |
450.552
|
|
chemicalCompound:alogp |
4.037
|
|
chemicalCompound:hba |
7
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
150.71
|
|
chemicalCompound:rtb |
6
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
4.657
|
|
chemicalCompound:acdLogP |
3.653
|
|
chemicalCompound:acdLogD |
1.724
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
450.552
|
|
chemicalCompound:chemblId |
CHEMBL1416601
|
|
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:4324145,
activity:4565959,
activity:4612516,
activity:5059379,
activity:5391229,
activity:5518382,
activity:5571791,
activity:5819813,
activity:6425108,
activity:6436821,
activity:6582978,
activity:6642595,
activity:6723496,
activity:6773132,
activity:6887459,
activity:6973912,
activity:7001151,
activity:7056014,
activity:7315481
|
