N,N,N-Trimethyl-2-furanmethanaminium
| Internal ID | 4758d0a2-fa5a-496e-b95a-fd4e65947f62 |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | furan-2-ylmethyl(trimethyl)azanium |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H14NO/c1-9(2,3)7-8-5-4-6-10-8/h4-6H,7H2,1-3H3/q+1 |
| InChI Key | HEDXEAAVEOJUCR-UHFFFAOYSA-N |
| Popularity | 29 references in papers |
| Molecular Formula | C8H14NO+ |
| Molecular Weight | 140.20 g/mol |
| Exact Mass | 140.107539070 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 1.49 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| Furmethide |
| furtretonium |
| furtrimethonium |
| Furtrethonium ion |
| 7618-86-2 |
| Furtrethonium cation |
| 2-Furanmethanaminium, N,N,N-trimethyl- |
| AIQ630U6XO |
| furfuryltrimethylammonium |
| Furtrethonum |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | - | 0.9296 | 92.96% |
| Caco-2 | + | 0.8731 | 87.31% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.5564 | 55.64% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9451 | 94.51% |
| OATP1B3 inhibitior | + | 0.9489 | 94.89% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.6348 | 63.48% |
| BSEP inhibitior | - | 0.9682 | 96.82% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.9617 | 96.17% |
| CYP3A4 substrate | - | 0.7196 | 71.96% |
| CYP2C9 substrate | - | 0.7929 | 79.29% |
| CYP2D6 substrate | - | 0.7003 | 70.03% |
| CYP3A4 inhibition | - | 0.9544 | 95.44% |
| CYP2C9 inhibition | - | 0.9335 | 93.35% |
| CYP2C19 inhibition | - | 0.8968 | 89.68% |
| CYP2D6 inhibition | - | 0.8970 | 89.70% |
| CYP1A2 inhibition | - | 0.8929 | 89.29% |
| CYP2C8 inhibition | - | 0.9248 | 92.48% |
| CYP inhibitory promiscuity | - | 0.8187 | 81.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.5633 | 56.33% |
| Eye corrosion | - | 0.7564 | 75.64% |
| Eye irritation | + | 0.9819 | 98.19% |
| Skin irritation | - | 0.5577 | 55.77% |
| Skin corrosion | + | 0.6611 | 66.11% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5945 | 59.45% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.6875 | 68.75% |
| skin sensitisation | - | 0.7518 | 75.18% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7889 | 78.89% |
| Mitochondrial toxicity | + | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.6456 | 64.56% |
| Acute Oral Toxicity (c) | II | 0.4914 | 49.14% |
| Estrogen receptor binding | - | 0.9600 | 96.00% |
| Androgen receptor binding | - | 0.7463 | 74.63% |
| Thyroid receptor binding | - | 0.8730 | 87.30% |
| Glucocorticoid receptor binding | - | 0.6871 | 68.71% |
| Aromatase binding | - | 0.7844 | 78.44% |
| PPAR gamma | - | 0.8236 | 82.36% |
| Honey bee toxicity | - | 0.9926 | 99.26% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.9416 | 94.16% |
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 |
|---|---|---|---|---|
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.86% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.42% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.71% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.58% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10938 |
| LOTUS | LTS0167725 |
| wikiData | Q27077758 |