| PUBCHEM ID |
86278363
|
| UNII |
M88B0M598L
|
| Preferred Term |
DICLOFENAC ETALHYALURONATE
|
| CAS |
1608089-20-8
|
| INCHIKEY |
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CC(N[C@@H]([C@@H]1O[C@H]([C@H]([C@@H]([C@H]2O[C@H]([C@H]([C@@H]3O[C@H]([C@H]([C@@H]([C@H]4O[C@H]([C@H]([C@@H]5O[C@H]([C@H]([C@@H]([C@H]6O)O)O)O[C@H]6C(O)=O)NC(C)=O)O[C@@H](CO)[C@@H]5O)O)O)O[C@H]4C(NCCOC(Cc(cccc4)c4Nc(c(Cl)ccc4)c4Cl)=O)=O)NC(C)=O)O[C@@H](C
|
| Total Surface Area |
980,35
|
| Relative PSA |
0,48776
|
| TPSA |
614,08
|
| cLogS |
-3,397
|
| MW |
1477,17
|
| cLogP |
-8,7217
|
| H-Acceptors |
40
|
| H-Donors |
21
|
| Ro5 violations |
3
|
| Druglikeness |
-3,6914
|
| DrugScore |
0,234629400174534
|
| 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 |
0,3119
|
| 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 |
1,259
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,5467
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,3704
|
| Carcinogenicity (Three-class) |
Non-required
|
