| PUBCHEM ID |
81689826
|
| UNII |
01F4FRP8YL
|
| Preferred Term |
MIROGABALIN BESYLATE
|
| CAS |
1138245-21-2
|
| INCHIKEY |
OKJXJRVWXYRSAN-TXULWXBWSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCC1=C[C@@H]2[C@@](CC(O)=O)(CN)C[C@@H]2C1
|
| Total Surface Area |
160,3
|
| Relative PSA |
0,25833
|
| TPSA |
63,32
|
| cLogS |
-2,103
|
| MW |
209,288
|
| cLogP |
-0,6978
|
| H-Acceptors |
3
|
| H-Donors |
2
|
| Ro5 violations |
0
|
| Druglikeness |
0,84077
|
| DrugScore |
0,520629725291816
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
low
|
| Irritant |
low
|
| Blood-Brain Barrier |
----
|
| Human Intestinal Absorption |
----
|
| Caco-2 Permeability I |
----
|
| Caco-2 Permeability II |
|
| P-glycoprotein Substrate |
----
|
| P-glycoprotein Inhibitor I |
----
|
| P-glycoprotein Inhibitor II |
----
|
| Renal Organic Cation Transporter |
----
|
| Subcellular localization |
----
|
| CYP450 2C9 Substrate |
----
|
| CYP450 2D6 Substrate |
----
|
| CYP450 3A4 Substrate |
----
|
| CYP450 1A2 Inhibitor |
----
|
| CYP450 2C9 Inhibitor |
----
|
| CYP450 2D6 Inhibitor |
----
|
| CYP450 2C19 Inhibitor |
----
|
| CYP450 3A4 Inhibitor |
----
|
| CYP Inhibitory Promiscuity |
----
|
| Human Ether-a-go-go-Related Gene Inhibition I |
----
|
| Human Ether-a-go-go-Related Gene Inhibition II |
0.9429
|
| AMES Toxicity |
----
|
| Carcinogens |
----
|
| Fish Toxicity I |
----
|
| Fish Toxicity II |
|
| Tetrahymena Pyriformis Toxicity I |
----
|
| Tetrahymena Pyriformis Toxicity II |
|
| Tetrahymena Pyriformis Toxicity |
----
|
| Biodegradation |
----
|
| Acute Oral Toxicity |
----
|
| Rat Acute Toxicity |
|
| Carcinogenicity (Three-class) |
----
|
