|
rdf:type |
|
|
chemicalCompound:standardIn... |
InChI=1S/C6H6O3/c1-4-6(8)5(7)2-3-9-4/h2-3,8H,1H3
|
|
chemicalCompound:standardIn... |
XPCTZQVDEJYUGT-UHFFFAOYSA-N
|
|
chemicalCompound:canonicalS... |
CC1=C(O)C(=O)C=CO1
|
|
chemicalCompound:molecularF... |
C6 H6 O3
|
|
chemicalCompound:moleculeId |
42577
|
|
chemicalCompound:mwFreebase |
126.11
|
|
chemicalCompound:alogp |
-0.222
|
|
chemicalCompound:hba |
3
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
46.53
|
|
chemicalCompound:rtb |
0
|
|
chemicalCompound:ro3Pass |
Y
|
|
chemicalCompound:numRo5viol... |
0
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
8.405
|
|
chemicalCompound:acdLogP |
0.07
|
|
chemicalCompound:acdLogD |
0.029
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
126.11
|
|
chemicalCompound:chemblId |
CHEMBL31422
|
|
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 |
MALTOL
|
|
chemicalCompound:activity |
activity:731253,
activity:731254,
activity:731255,
activity:731256,
activity:1148510,
activity:1266365,
activity:1266366,
activity:3640536,
activity:3702605,
activity:3721620,
activity:4359726,
activity:5186735,
activity:5193011,
activity:5193545,
activity:5193560,
activity:5193571,
activity:5193692,
activity:5193762,
activity:5194198,
activity:5194203,
activity:5383658,
activity:5716823,
activity:5808277,
activity:6345626,
activity:6345632,
activity:6345637,
activity:8241494,
activity:8275323,
activity:8305869,
activity:8362519,
activity:8385559,
activity:8396274,
activity:8489290,
activity:8572162,
activity:8574337,
activity:8583449,
activity:8639032,
activity:8719446,
activity:8759627,
activity:8766701,
activity:8803044,
activity:8864025,
activity:8894811,
activity:8924265,
activity:8962736,
activity:9016971,
activity:9063287,
activity:9088844,
activity:9139454,
activity:9175429,
activity:9283685,
activity:9285621,
activity:9352163,
activity:9421779,
activity:9424406,
activity:9437748,
activity:9500627,
activity:9675412,
activity:9712257,
activity:9754700,
activity:9779672,
activity:9858948,
activity:9887963,
activity:9921846,
activity:9955223,
activity:9980955
|
