| PUBCHEM ID |
91667666
|
| UNII |
4F571XA93F
|
| Preferred Term |
ENTACAPONE 3-O-GLUCURONIDE, (Z)-
|
| CAS |
158069-76-2
|
| INCHIKEY |
QFIJKZUWSRMQEH-PXXXLANPSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(CC)C(/C(/C#N)=C\c(cc1[N@@H+]([O-])O)cc(O[C@H]([C@H]([C@@H]([C@H]2O)O)O)O[C@H]2C(O)=O)c1O)=O
|
| Total Surface Area |
355,25
|
| Relative PSA |
0,48535
|
| TPSA |
222,52
|
| cLogS |
-2,413
|
| MW |
483,429
|
| cLogP |
-1,2702
|
| H-Acceptors |
14
|
| H-Donors |
7
|
| Ro5 violations |
2
|
| Druglikeness |
-2,5986
|
| DrugScore |
0,39933535454119
|
| 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 |
0,2678
|
| 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 |
Inhibitor
|
| CYP Inhibitory Promiscuity |
High 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 |
AMES toxic
|
| Carcinogens |
Non-carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
0,9149
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,8199
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,6451
|
| Carcinogenicity (Three-class) |
Non-required
|
