| PUBCHEM ID |
72710721
|
| UNII |
693TGS3OHR
|
| Preferred Term |
REBAUDIOSIDE E
|
| CAS |
63279-14-1
|
| INCHIKEY |
RLLCWNUIHGPAJY-SFUUMPFESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
C[C@@](CCC1)([C@@H](CC[C@@](C2)(C(C3)=C)O[C@H]([C@H]([C@@H]4O)O[C@H]([C@H]([C@@H]5O)O)O[C@@H](CO)[C@@H]5O)O[C@@H](CO)[C@@H]4O)[C@@]23CC2)[C@@H]2[C@@]1(C)C(O[C@H]([C@H]([C@@H]1O)O[C@H]([C@H]([C@@H]2O)O)O[C@@H](CO)[C@@H]2O)O[C@@H](CO)[C@@H]1O)=O
|
| Total Surface Area |
634,94
|
| Relative PSA |
0,43538
|
| TPSA |
374,13
|
| cLogS |
-2,867
|
| MW |
967,017
|
| cLogP |
-4,0543
|
| H-Acceptors |
23
|
| H-Donors |
14
|
| Ro5 violations |
3
|
| Druglikeness |
-9,1928
|
| DrugScore |
0,23763760552324
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,671
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Mitochondria
|
| CYP450 2C9 Substrate |
Non-substrate
|
| CYP450 2D6 Substrate |
Non-substrate
|
| CYP450 3A4 Substrate |
Substrate
|
| CYP450 1A2 Inhibitor |
Non-inhibitor
|
| CYP450 2C9 Inhibitor |
Non-inhibitor
|
| CYP450 2D6 Inhibitor |
Non-inhibitor
|
| CYP450 2C19 Inhibitor |
Non-inhibitor
|
| CYP450 3A4 Inhibitor |
Non-inhibitor
|
| CYP Inhibitory Promiscuity |
Low CYP Inhibitory Promiscuity
|
| Human Ether-a-go-go-Related Gene Inhibition I |
Weak inhibitor
|
| Human Ether-a-go-go-Related Gene Inhibition II |
Inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9089
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8858
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,7314
|
| Carcinogenicity (Three-class) |
Non-required
|
