|
rdf:type |
|
|
chemicalCompound:synonym |
synonym:3345_Alpha Tocopherol_TRADE_NAME,
synonym:3345_Alpha-tocopherol_FDA_ALTERNATIVE_NAME,
synonym:3345_Aquasol E_TRADE_NAME,
synonym:3345_Tocopherol (Vit E)_INN,
synonym:3345_Tocopherol_JAN,
synonym:3345_Tocopherol_TRADE_NAME,
synonym:3345_Tocopheryl Acetate, d-Alpha_OTHER,
synonym:3345_Tocopheryl Acetate, dl-Alpha_OTHER,
synonym:3345_Tocopheryl Acid Succinate, d-Alpha_OTHER,
synonym:3345_Vitamin E_USAN,
synonym:3345_Vitamin E_USP,
synonym:3345_Vitamin e_FDA_ALTERNATIVE_NAME
|
|
chemicalCompound:standardIn... |
InChI=1S/C29H50O2/c1-20(2)12-9-13-21(3)14-10-15-22(4)16-11-18-29(8)19-17-26-25(7)27(30)23(5)24(6)28(26)31-29/h20-22,30H,9-19H2,1-8H3/t21-,22-,29-/m1/s1
|
|
chemicalCompound:standardIn... |
GVJHHUAWPYXKBD-IEOSBIPESA-N
|
|
chemicalCompound:canonicalS... |
CC(C)CCC[C@@H](C)CCC[C@@H](C)CCC[C@]1(C)CCc2c(C)c(O)c(C)c(C)c2O1
|
|
chemicalCompound:molecularF... |
C29H50O2
|
|
chemicalCompound:moleculeId |
3345
|
|
chemicalCompound:mwFreebase |
430.706
|
|
chemicalCompound:alogp |
10.44
|
|
chemicalCompound:hba |
2
|
|
chemicalCompound:hbd |
1
|
|
chemicalCompound:psa |
29.46
|
|
chemicalCompound:rtb |
12
|
|
chemicalCompound:ro3Pass |
N
|
|
chemicalCompound:numRo5viol... |
1
|
|
chemicalCompound:medChemFri... |
Y
|
|
chemicalCompound:acdMostApk... |
11.403
|
|
chemicalCompound:acdLogP |
10.962
|
|
chemicalCompound:acdLogD |
10.962
|
|
chemicalCompound:molecularS... |
|
|
chemicalCompound:fullMwt |
430.706
|
|
chemicalCompound:chemblId |
CHEMBL47
|
|
chemicalCompound:maxPhase |
4
|
|
chemicalCompound:therapeuti... |
0
|
|
chemicalCompound:dosedIngre... |
Yes
|
|
chemicalCompound:structureT... |
|
|
chemicalCompound:chebi |
|
|
chemicalCompound:moleculeTy... |
|
|
chemicalCompound:oral |
No
|
|
chemicalCompound:parenteral |
Yes
|
|
chemicalCompound:topical |
No
|
|
chemicalCompound:blackBoxWa... |
No
|
|
chemicalCompound:naturalPro... |
No
|
|
chemicalCompound:proDrug |
No
|
|
chemicalCompound:prefName |
VITAMIN E
|
|
chemicalCompound:chebiParen... |
|
|
chemicalCompound:firstAppro... |
1985
|
|
chemicalCompound:activity |
activity:35743,
activity:98950,
activity:98951,
activity:227435,
activity:240933,
activity:240934,
activity:240935,
activity:240936,
activity:240937,
activity:240938,
activity:240939,
activity:240940,
activity:240941,
activity:285556,
activity:285557,
activity:285558,
activity:285559,
activity:329762,
activity:329763,
activity:329764,
activity:329765,
activity:329766,
activity:329767,
activity:329768,
activity:329769,
activity:329770,
activity:329771,
activity:329772,
activity:329773,
activity:329774,
activity:355859,
activity:360046,
activity:360047,
activity:360048,
activity:360049,
activity:433700,
activity:471759,
activity:471760,
activity:553870,
activity:561476,
activity:561477,
activity:561478,
activity:561479,
activity:565331,
activity:634636,
activity:634637,
activity:752496,
activity:752497,
activity:791115,
activity:791116,
activity:800312,
activity:800313
|
