|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C8H7NS/c10-8-5-6-3-1-2-4-7(6)9-8/h1-4H,5H2,(H,9,10)
|
|
chemicalCompound:standardIn... |
IGJWTYFTQNHSEK-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
SC1=Nc2ccccc2C1
|
|
chemicalCompound:molecularF... |
C8H7NS
|
|
chemicalCompound:moleculeId |
769863
|
|
chemicalCompound:mwFreebase |
149.213
|
|
chemicalCompound:alogp |
2.103
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
51.16
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
N
|
|
chemicalCompound:acdMostApk... |
-2.502
|
|
chemicalCompound:acdLogP |
1.188
|
|
chemicalCompound:acdLogD |
-1.312
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
149.213
|
|
chemicalCompound:acdMostBpk... |
11.222
|
|
chemicalCompound:chemblId |
CHEMBL1345979
|
|
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:3632852,
activity:3659361,
activity:3675624,
activity:3692178,
activity:3694164,
activity:3731983,
activity:3817970,
activity:3859273,
activity:3952216,
activity:3972544,
activity:4045876,
activity:4082540,
activity:4105147,
activity:4231912,
activity:4278307,
activity:4304094,
activity:4381501,
activity:4403189,
activity:4427640,
activity:4504646,
activity:4700521,
activity:4749647,
activity:4799242,
activity:4896507,
activity:4929936,
activity:4931376,
activity:5400949,
activity:5422290,
activity:5511504,
activity:5571273,
activity:5787685,
activity:5800200,
activity:5859001,
activity:5968397,
activity:5977649,
activity:6448724,
activity:6555277,
activity:6671435,
activity:6720601,
activity:6834700,
activity:6839144,
activity:6886728,
activity:6992268,
activity:6993741,
activity:7031824,
activity:7077763,
activity:7229200,
activity:7294057,
activity:7358996,
activity:7399390,
activity:7461104,
activity:7550011,
activity:7550873,
activity:9787325,
activity:10089247,
activity:10457361,
activity:10630093,
activity:10668406
|
