|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C16H11NOS/c18-15(16-6-3-11-19-16)8-7-12-9-10-17-14-5-2-1-4-13(12)14/h1-11H/b8-7+
|
|
chemicalCompound:standardIn... |
IGBRRMNMPOTMDP-BQYQJAHWSA-N
|
|
chemicalCompound:canonicalS... |
O=C(\C=C\c1ccnc2ccccc12)c3cccs3
|
|
chemicalCompound:molecularF... |
C16H11NOS
|
|
chemicalCompound:moleculeId |
1033238
|
|
chemicalCompound:mwFreebase |
265.33
|
|
chemicalCompound:alogp |
3.841
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
58.2
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdLogP |
2.908
|
|
chemicalCompound:acdLogD |
2.908
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
265.33
|
|
chemicalCompound:acdMostBpk... |
4.168
|
|
chemicalCompound:chemblId |
CHEMBL1609354
|
|
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:3762806,
activity:3813352,
activity:3854922,
activity:3869344,
activity:3909181,
activity:3954428,
activity:4029224,
activity:4085413,
activity:4139112,
activity:4218832,
activity:4279671,
activity:4416493,
activity:4424342,
activity:4716369,
activity:4806764,
activity:4863415,
activity:4911199,
activity:4924916,
activity:5440192,
activity:5603020,
activity:5676871,
activity:5814312,
activity:5898900,
activity:6439820,
activity:6683012,
activity:6835938,
activity:6929203,
activity:6959357,
activity:7010116,
activity:7078572,
activity:7267833,
activity:7365601,
activity:7424277,
activity:7457503,
activity:7462709,
activity:7548820,
activity:9800086,
activity:9991902,
activity:10267648,
activity:10435324,
activity:10442138
|
