| PUBCHEM ID |
73425506
|
| UNII |
Q3P9106D3E
|
| Preferred Term |
SENNOSIDE E
|
| CAS |
792907-49-4
|
| INCHIKEY |
PHEIITIDIABQFL-WENVHRLESA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
OC[C@@H]([C@@H]([C@H]([C@@H]1O)O)O)O[C@@H]1Oc1cccc([C@H]([C@@H](c2cccc(O[C@H]([C@H]([C@@H]3O)O)O[C@@H](COC(C(O)=O)=O)[C@@H]3O)c22)c3cc(C(O)=O)cc(O)c3C2=O)c2c3c(O)cc(C(O)=O)c2)c1C3=O
|
| Total Surface Area |
608,76
|
| Relative PSA |
0,46889
|
| TPSA |
391,33
|
| cLogS |
-6,079
|
| MW |
934,763
|
| cLogP |
-1,7891
|
| H-Acceptors |
23
|
| H-Donors |
12
|
| Ro5 violations |
3
|
| Druglikeness |
-11,869
|
| DrugScore |
0,12597570836682
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
low
|
| Blood-Brain Barrier |
BBB-
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-1,1017
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-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 |
Non-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 |
Non-inhibitor
|
| AMES Toxicity |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,0753
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,323
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
IV
|
| Rat Acute Toxicity |
2,1271
|
| Carcinogenicity (Three-class) |
Non-required
|
