| PUBCHEM ID |
73652135
|
| UNII |
61H83WZX3U
|
| Preferred Term |
QS-21
|
| CAS |
141256-04-4
|
| INCHIKEY |
DRHZYJAUECRAJM-DWSYSWFDSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC[C@@H](C)[C@@H](C[C@H](CC(O[C@H](C[C@H](CC(O[C@H]([C@H](C)O[C@@H]([C@H]1O[C@H]([C@H]([C@H]2O)O)O[C@H](C)[C@H]2O[C@H]([C@H]([C@@H]2O[C@H]([C@H]3O)OC[C@]3(CO)O)O)OC[C@@H]2O)OC([C@@](CCC(C)(C)C2)([C@H]2C2=CC[C@@H]([C@](C)(CC[C@H]3O[C@H]([C@H]([C@@H]([C@H]4
|
| Total Surface Area |
1350,8
|
| Relative PSA |
0,40459
|
| TPSA |
716,78
|
| cLogS |
-7,064
|
| MW |
1990,14
|
| cLogP |
-4,1509
|
| H-Acceptors |
46
|
| H-Donors |
23
|
| Ro5 violations |
3
|
| Druglikeness |
-17,733
|
| DrugScore |
8,34439784783559E-02
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
none
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA+
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
-0,353
|
| 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 |
1,054
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8917
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
3,5083
|
| Carcinogenicity (Three-class) |
Non-required
|
