| PUBCHEM ID |
772
|
| UNII |
8NZ41MIK1O
|
| Preferred Term |
ENOXAPARIN SODIUM
|
| CAS |
679809-58-6
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N[C@H]([C@H]1O)[C@H](O)O[C@@H](COS(O)(=O)=O)[C@@H]1O[C@H]([C@H]([C@@H]([C@H]1O[C@@H]([C@@H]([C@H]2OS(O)(=O)=O)NS(O)(=O)=O)O[C@H](CO)[C@H]2O[C@@H]([C@H]([C@@H]([C@H]2O)O)OS(O)(=O)=O)O[C@H]2C(O)=O)O)OS(O)(=O)=O)O[C@H]1C(O)=O)=O
|
| Total Surface Area |
660,9
|
| Relative PSA |
0,73421
|
| TPSA |
652,39
|
| cLogS |
6,251
|
| MW |
1134,93
|
| cLogP |
-16,98
|
| H-Acceptors |
39
|
| H-Donors |
15
|
| Ro5 violations |
3
|
| Druglikeness |
-0,84224
|
| DrugScore |
0,325423304998975
|
| 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 |
-0,4827
|
| P-glycoprotein Substrate |
Non-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 |
Non AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,6571
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2353
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3846
|
| Carcinogenicity (Three-class) |
Non-required
|
