|
rdf:type |
|
|
chemicalCompound:synonym |
|
|
chemicalCompound:standardIn... |
InChI=1S/C7H6O4/c8-6-3-4-5(11-6)1-2-10-7(4)9/h1,3,7,9H,2H2
|
|
chemicalCompound:standardIn... |
ZRWPUFFVAOMMNM-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
OC1OCC=C2OC(=O)C=C12
|
|
chemicalCompound:molecularF... |
C7H6O4
|
|
chemicalCompound:moleculeId |
91714
|
|
chemicalCompound:mwFreebase |
154.12
|
|
chemicalCompound:alogp |
-0.269
|
|
chemicalCompound:hba |
4
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
55.76
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
11.686
|
|
chemicalCompound:acdLogP |
-2.101
|
|
chemicalCompound:acdLogD |
-2.101
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
154.12
|
|
chemicalCompound:chemblId |
CHEMBL294018
|
|
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 |
PATULIN
|
|
chemicalCompound:activity |
activity:507369,
activity:1411522,
activity:2184519,
activity:2429345,
activity:3395413,
activity:3395688,
activity:3395695,
activity:3418676,
activity:3418677,
activity:3418678,
activity:3418679,
activity:3418680,
activity:3418776,
activity:3765024,
activity:3907410,
activity:4055127,
activity:4102083,
activity:4182724,
activity:4532793,
activity:4543251,
activity:4733839,
activity:4830576,
activity:4836430,
activity:4878843,
activity:4988174,
activity:5041407,
activity:5113947,
activity:5113948,
activity:6433140,
activity:6445159,
activity:6577365,
activity:6739344,
activity:6750630,
activity:7050718,
activity:7052260,
activity:7062865,
activity:7074698,
activity:7446238,
activity:7460961,
activity:7551332,
activity:7552556,
activity:8241185,
activity:8305672,
activity:8395963,
activity:8407351,
activity:8493468,
activity:8510912,
activity:8567446,
activity:8587696,
activity:8664525,
activity:8719203,
activity:8759483,
activity:8766406,
activity:8795863,
activity:8825494,
activity:8899006,
activity:8919673,
activity:8962535,
activity:9063091,
activity:9065181,
activity:9179642,
activity:9190980,
activity:9283378,
activity:9289818,
activity:9354100
|
