|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C19H22N2S/c1-20-12-6-7-15(13-20)14-21-16-8-2-4-10-18(16)22-19-11-5-3-9-17(19)21/h2-5,8-11,15H,6-7,12-14H2,1H3
|
|
chemicalCompound:standardIn... |
CBHCDHNUZWWAPP-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CN1CCCC(CN2c3ccccc3Sc4ccccc24)C1
|
|
chemicalCompound:molecularF... |
C19 H22 N2 S
|
|
chemicalCompound:moleculeId |
396101
|
|
chemicalCompound:mwFreebase |
310.456
|
|
chemicalCompound:alogp |
4.568
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
0
|
|
chemicalCompound:psa |
31.78
|
|
chemicalCompound:rtb |
2
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdLogP |
5.041
|
|
chemicalCompound:acdLogD |
3.1
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
310.456
|
|
chemicalCompound:acdMostBpk... |
9.421
|
|
chemicalCompound:chemblId |
CHEMBL395110
|
|
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:1962712,
activity:1962749,
activity:1962786,
activity:1962823,
activity:1962860,
activity:1962898,
activity:1962935,
activity:6513328,
activity:7092581,
activity:7768557,
activity:7768558,
activity:7768559,
activity:7768560,
activity:7768561,
activity:7768562,
activity:7768563,
activity:7768564,
activity:7768565,
activity:7768566,
activity:7768567,
activity:7768568,
activity:7768569,
activity:7768570,
activity:7768571,
activity:7768572,
activity:7768573,
activity:7768574,
activity:7768575,
activity:7768576,
activity:7768577,
activity:7768578,
activity:7768579,
activity:7768580,
activity:7768581,
activity:7768582,
activity:7768583,
activity:7768584,
activity:7768585,
activity:7768586,
activity:7768587,
activity:7768588,
activity:7768589,
activity:7768590,
activity:7768591,
activity:7768592,
activity:7768593,
activity:7768594,
activity:7768595,
activity:7768596,
activity:7768597,
activity:7768598,
activity:7768599,
activity:7768600,
activity:7768601,
activity:7768602,
activity:7768603,
activity:7768604,
activity:7768605,
activity:7768606,
activity:7768607,
activity:7768608,
activity:7768609,
activity:7768610,
activity:7768611,
activity:7768612,
activity:7768613,
activity:7768614
|
