| PUBCHEM ID |
91827210
|
| UNII |
M5H3G60RPD
|
| Preferred Term |
CIMIRACEMOSIDE E
|
| CAS |
290821-40-8
|
| INCHIKEY |
WBQXCIWJYDQQNN-VNAQBZDGSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(C)([C@H]([C@@H](C[C@@H](CO)[C@@H]1[C@@](C)(CC2)[C@]3(C)[C@H](CC4)[C@]2(C2)[C@@]2(CC2)[C@@H]4C(C)(C)[C@H]2O[C@@H]([C@@H]([C@H]2O)O)OC[C@H]2O)O[C@H]1C3=O)OC(C)=O)O
|
| Total Surface Area |
462,13
|
| Relative PSA |
0,28473
|
| TPSA |
172,21
|
| cLogS |
-5,228
|
| MW |
678,857
|
| cLogP |
2,2127
|
| H-Acceptors |
11
|
| H-Donors |
5
|
| Ro5 violations |
2
|
| Druglikeness |
-8,6811
|
| DrugScore |
0,193542383520085
|
| 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 |
-0,2828
|
| 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 |
1,5286
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,9001
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
I
|
| Rat Acute Toxicity |
3,7418
|
| Carcinogenicity (Three-class) |
Non-required
|
