| PUBCHEM ID |
91617599
|
| UNII |
6QFJ0908R2
|
| Preferred Term |
SIAGOSIDE
|
| CAS |
100345-64-0
|
| INCHIKEY |
WVHBJHLTCHODOA-MYYVOHNDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCCCCCCCCCCCCCCCCC(N[C@@H](CO[C@@H]([C@@H]([C@H]1O)O)O[C@H](CO)[C@H]1O[C@@H]([C@@H]([C@H]1O[C@]2(C[C@@H]3O)O[C@@H]([C@@H]([C@@H](CO)O)O)[C@@H]3NC(C)=O)OC2=O)O[C@H](CO)[C@@H]1O[C@@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]2O)O)O[C@H](CO)[C@@H]2O)NC(C)=O)O[C@H](C
|
| Total Surface Area |
1148,2
|
| Relative PSA |
0,34232
|
| TPSA |
509,35
|
| cLogS |
-7,757
|
| MW |
1528,82
|
| cLogP |
2,0469
|
| H-Acceptors |
33
|
| H-Donors |
18
|
| Ro5 violations |
3
|
| Druglikeness |
-33,584
|
| DrugScore |
0,129177730332973
|
| 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 |
-0,2537
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,4218
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5568
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,7038
|
| Carcinogenicity (Three-class) |
Non-required
|
