| PUBCHEM ID |
72941646
|
| UNII |
AD7Y6EG776
|
| Preferred Term |
N-ETHYL-N,N-DIMETHYL-2-((1-OXO-2-PROPENYL)OXY)ETHANAMINIUM METHYL SULFATE
|
| CAS |
109180-05-4
|
| INCHIKEY |
QQCJEWBIBSYIIP-UHFFFAOYSA-M
|
| Download |
mol2, pdbqt
|
| mol2 |
|
| Smiles |
CCN(C)(C)CCOC(C=C)=O
|
| Total Surface Area |
160,9
|
| Relative PSA |
0,16526
|
| TPSA |
29,54
|
| cLogS |
-0,254
|
| MW |
172,247
|
| cLogP |
-0,4842
|
| H-Acceptors |
3
|
| H-Donors |
0
|
| Ro5 violations |
0
|
| Druglikeness |
-2,8271
|
| DrugScore |
6,73324659177184E-02
|
| Mutagenic |
high
|
| Tumorigenic |
high
|
| Reproductive Effective |
high
|
| Irritant |
high
|
| Blood-Brain Barrier |
BBB+
|
| Human Intestinal Absorption |
HIA-
|
| Caco-2 Permeability I |
Caco2+
|
| Caco-2 Permeability II |
1,1684
|
| P-glycoprotein Substrate |
Substrate
|
| P-glycoprotein Inhibitor I |
Non-inhibitor
|
| P-glycoprotein Inhibitor II |
Non-inhibitor
|
| Renal Organic Cation Transporter |
Non-inhibitor
|
| Subcellular localization |
Plasma membrane
|
| 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 |
Non-inhibitor
|
| AMES Toxicity |
Non AMES toxic
|
| Carcinogens |
Carcinogens
|
| Fish Toxicity I |
High FHMT
|
| Fish Toxicity II |
1,5374
|
| Tetrahymena Pyriformis Toxicity I |
High TPT
|
| Tetrahymena Pyriformis Toxicity II |
0,2
|
| Tetrahymena Pyriformis Toxicity |
High HBT
|
| Biodegradation |
Not ready biodegradable
|
| Acute Oral Toxicity |
III
|
| Rat Acute Toxicity |
2,5383
|
| Carcinogenicity (Three-class) |
Non-required
|
