| PUBCHEM ID |
91800089
|
| UNII |
OZ1V50MV5A
|
| Preferred Term |
DES(2-CYANOPHENYL)-(2-CYANO-4-HYDROXYPHENYL)PERAMPANEL-O-GLUCURONIDE
|
| CAS |
|
| INCHIKEY |
WMWGGTSLWNAEAG-LGUFPPMKSA-N
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
N#Cc(cc(cc1)O[C@H]([C@H]([C@@H]([C@H]2O)O)O)O[C@H]2C(O)=O)c1C1=CC(c2ncccc2)=CN(c2ccccc2)C1=O
|
| Total Surface Area |
389,37
|
| Relative PSA |
0,32504
|
| TPSA |
173,44
|
| cLogS |
-4,074
|
| MW |
541,515
|
| cLogP |
0,098
|
| H-Acceptors |
11
|
| H-Donors |
4
|
| Ro5 violations |
2
|
| Druglikeness |
-2,0568
|
| DrugScore |
0,196751450847609
|
| Mutagenic |
none
|
| Tumorigenic |
none
|
| Reproductive Effective |
high
|
| Irritant |
none
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2-
|
| Caco-2 Permeability II |
0,1651
|
| 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 |
Nucleus
|
| 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 |
1,1372
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,6231
|
| Tetrahymena Pyriformis Toxicity |
Low HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,4381
|
| Carcinogenicity (Three-class) |
Non-required
|
