|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C13H15NO2S/c1-13(2,3)11-5-7-12(8-6-11)17(15,16)10-4-9-14/h4-8,10H,1-3H3/b10-4+
|
|
chemicalCompound:standardIn... |
VHKZGNPOHPFPER-ONNFQVAWSA-N
|
|
chemicalCompound:canonicalS... |
CC(C)(C)c1ccc(cc1)S(=O)(=O)\C=C\C#N
|
|
chemicalCompound:molecularF... |
C13 H15 N O2 S
|
|
chemicalCompound:moleculeId |
441247
|
|
chemicalCompound:mwFreebase |
249.329
|
|
chemicalCompound:alogp |
2.635
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
66.31
|
|
chemicalCompound:rtb |
3
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
2.468
|
|
chemicalCompound:acdLogD |
2.468
|
|
chemicalCompound:fullMwt |
249.329
|
|
chemicalCompound:chemblId |
CHEMBL270299
|
|
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:2111685,
activity:2111686,
activity:2111687,
activity:2111688,
activity:2111689,
activity:2111690,
activity:2111691,
activity:2111692,
activity:3473931,
activity:3485826,
activity:3485827,
activity:3485828,
activity:3485829,
activity:3485830,
activity:3485831,
activity:3485832,
activity:3634108,
activity:3665844,
activity:3697214,
activity:3764557,
activity:3796903,
activity:3857661,
activity:3884206,
activity:3933799,
activity:3941390,
activity:3974183,
activity:4063589,
activity:4189257,
activity:4279478,
activity:4358735,
activity:4403388,
activity:4439680,
activity:4536249,
activity:4539062,
activity:4752480,
activity:4753880,
activity:4757032,
activity:4917376,
activity:4945736,
activity:4970566,
activity:5041209,
activity:5065163,
activity:5173873,
activity:5173897,
activity:5173921,
activity:5173945,
activity:5173969,
activity:5173993,
activity:5174017,
activity:5174041,
activity:5174065,
activity:5174089,
activity:5174123,
activity:5175197,
activity:5337556,
activity:5507818,
activity:5521099,
activity:5570101,
activity:5570156,
activity:5572929,
activity:5701283,
activity:5722342,
activity:5774976,
activity:5778114,
activity:5855680,
activity:5866934,
activity:5867135,
activity:5875766
|
