|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C15H18O3/c1-8-6-10-12(11(8)7-16)9(2)15(4-5-15)14(3,18)13(10)17/h6,16,18H,4-5,7H2,1-3H3/t14-/m0/s1
|
|
chemicalCompound:standardIn... |
NICJCIQSJJKZAH-AWEZNQCLSA-N
|
|
chemicalCompound:canonicalS... |
CC1=C(CO)C2=C(C)C3(CC3)[C@@](C)(O)C(=O)C2=C1
|
|
chemicalCompound:molecularF... |
C15H18O3
|
|
chemicalCompound:moleculeId |
197166
|
|
chemicalCompound:mwFreebase |
246.302
|
|
chemicalCompound:alogp |
1.373
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
2
|
|
chemicalCompound:psa |
57.53
|
|
chemicalCompound:rtb |
1
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
12.482
|
|
chemicalCompound:acdLogP |
1.133
|
|
chemicalCompound:acdLogD |
1.133
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
246.302
|
|
chemicalCompound:chemblId |
CHEMBL118218
|
|
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:prefName |
IROFULVEN
|
|
chemicalCompound:activity |
activity:290109,
activity:1702313,
activity:1702315,
activity:1702318,
activity:2004801,
activity:2004802,
activity:2326332,
activity:2326336,
activity:2326337,
activity:2373121,
activity:2373122,
activity:2432718,
activity:2988525,
activity:2988534,
activity:2988563,
activity:5079370,
activity:5080134,
activity:5080261,
activity:5081923,
activity:8249275,
activity:8255090,
activity:8304582,
activity:8315235,
activity:8409811,
activity:8473832,
activity:8498317,
activity:8511611,
activity:8558858,
activity:8588397,
activity:8648431,
activity:8656339,
activity:8662502,
activity:8768920,
activity:8780354,
activity:8801013,
activity:8862043,
activity:8904285,
activity:8972071,
activity:9009100,
activity:9071337,
activity:9072747,
activity:9098126,
activity:9139966,
activity:9189203,
activity:9226825,
activity:9290401,
activity:9361191,
activity:9430951,
activity:9433554,
activity:9444261,
activity:9446750,
activity:9684023,
activity:9721401,
activity:9759444,
activity:9788384,
activity:9872457,
activity:9901495,
activity:9935382,
activity:9979534,
activity:10038223,
activity:10038532,
activity:10081609,
activity:10149026,
activity:10172985,
activity:10281670
|
