|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C14H12O3S2/c15-7-9-1-5-13(18-9)11-3-4-12(17-11)14-6-2-10(8-16)19-14/h1-6,15-16H,7-8H2
|
|
chemicalCompound:standardIn... |
KZENBFUSKMWCJF-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OCc1ccc(s1)c2oc(cc2)c3ccc(CO)s3
|
|
chemicalCompound:molecularF... |
C14H12O3S2
|
|
chemicalCompound:moleculeId |
979238
|
|
chemicalCompound:mwFreebase |
292.373
|
|
chemicalCompound:alogp |
3.407
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
110.08
|
|
chemicalCompound:rtb |
4
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
13.429
|
|
chemicalCompound:acdLogP |
2.491
|
|
chemicalCompound:acdLogD |
2.491
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
292.373
|
|
chemicalCompound:chemblId |
CHEMBL1555354
|
|
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:3619773,
activity:3765392,
activity:3981860,
activity:3993929,
activity:4007109,
activity:4057729,
activity:4104502,
activity:4185345,
activity:4596573,
activity:4765296,
activity:4861193,
activity:4988262,
activity:5333134,
activity:5522756,
activity:5778319,
activity:5863778,
activity:6444637,
activity:7029579,
activity:8243479,
activity:8249779,
activity:8299313,
activity:8318675,
activity:8404567,
activity:8424716,
activity:8439902,
activity:8482142,
activity:8524177,
activity:8576295,
activity:8600852,
activity:8657398,
activity:8681875,
activity:8772476,
activity:8775081,
activity:8809148,
activity:8856867,
activity:8907740,
activity:8928322,
activity:8971235,
activity:9042752,
activity:9070645,
activity:9076167,
activity:9099258,
activity:9101478,
activity:9168481,
activity:9188403,
activity:9232476,
activity:9291916,
activity:9336541,
activity:9360431,
activity:9363797,
activity:9370825,
activity:9443463,
activity:9450447,
activity:9521782,
activity:9651846,
activity:9691556,
activity:9705756,
activity:9716183,
activity:9795998,
activity:9863039,
activity:9892022,
activity:9925699,
activity:9963593,
activity:10028978,
activity:10040272,
activity:10084957,
activity:10105408
|
