Vagusstoff
| Internal ID | 7a7ac4ca-d258-4d4e-b3ef-8b9452ac85b4 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Quaternary ammonium salts > Cholines > Acyl cholines |
| IUPAC Name | 2-acetyloxyethyl(trimethyl)azanium;hydroxide |
| SMILES (Canonical) | CC(=O)OCC[N+](C)(C)C.[OH-] |
| SMILES (Isomeric) | CC(=O)OCC[N+](C)(C)C.[OH-] |
| InChI | InChI=1S/C7H16NO2.H2O/c1-7(9)10-6-5-8(2,3)4;/h5-6H2,1-4H3;1H2/q+1;/p-1 |
| InChI Key | GGRLKHMFMUXIOG-UHFFFAOYSA-M |
| Popularity | 684 references in papers |
| Molecular Formula | C7H17NO3 |
| Molecular Weight | 163.21 g/mol |
| Exact Mass | 163.12084340 g/mol |
| Topological Polar Surface Area (TPSA) | 27.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 0.08 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| SCHEMBL3904052 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9819 | 98.19% |
| Caco-2 | + | 0.7936 | 79.36% |
| Blood Brain Barrier | + | 0.5250 | 52.50% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.5260 | 52.60% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9688 | 96.88% |
| OATP1B3 inhibitior | + | 0.9461 | 94.61% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9118 | 91.18% |
| P-glycoprotein inhibitior | - | 0.9818 | 98.18% |
| P-glycoprotein substrate | - | 0.9711 | 97.11% |
| CYP3A4 substrate | - | 0.6246 | 62.46% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8469 | 84.69% |
| CYP3A4 inhibition | - | 0.9542 | 95.42% |
| CYP2C9 inhibition | - | 0.9520 | 95.20% |
| CYP2C19 inhibition | - | 0.9537 | 95.37% |
| CYP2D6 inhibition | - | 0.8895 | 88.95% |
| CYP1A2 inhibition | - | 0.9081 | 90.81% |
| CYP2C8 inhibition | - | 0.9281 | 92.81% |
| CYP inhibitory promiscuity | - | 0.9900 | 99.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6423 | 64.23% |
| Carcinogenicity (trinary) | Non-required | 0.6644 | 66.44% |
| Eye corrosion | + | 0.5332 | 53.32% |
| Eye irritation | + | 0.9935 | 99.35% |
| Skin irritation | - | 0.6256 | 62.56% |
| Skin corrosion | - | 0.5550 | 55.50% |
| Ames mutagenesis | - | 0.7800 | 78.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7565 | 75.65% |
| Micronuclear | - | 0.8700 | 87.00% |
| Hepatotoxicity | - | 1.0000 | 100.00% |
| skin sensitisation | - | 0.8289 | 82.89% |
| Respiratory toxicity | + | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.6556 | 65.56% |
| Mitochondrial toxicity | + | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6959 | 69.59% |
| Acute Oral Toxicity (c) | III | 0.6845 | 68.45% |
| Estrogen receptor binding | - | 0.9393 | 93.93% |
| Androgen receptor binding | - | 0.8347 | 83.47% |
| Thyroid receptor binding | - | 0.9014 | 90.14% |
| Glucocorticoid receptor binding | - | 0.9120 | 91.20% |
| Aromatase binding | - | 0.8997 | 89.97% |
| PPAR gamma | - | 0.9295 | 92.95% |
| Honey bee toxicity | - | 0.9612 | 96.12% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.8100 | 81.00% |
| Fish aquatic toxicity | - | 0.8972 | 89.72% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| No proven targets yet! | |||||
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.09% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.19% | 96.95% |
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