1-Azoniabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene
| Internal ID | 7a70f7c6-6950-4cda-82d5-4688957bad72 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Pyridinium derivatives |
| IUPAC Name | 1-azoniabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C18H30N/c1-2-4-6-8-10-13-18-14-12-16-19(17-18)15-11-9-7-5-3-1/h12,14,16-17H,1-11,13,15H2/q+1 |
| InChI Key | WDPTXOFEUOXXKT-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C18H30N+ |
| Molecular Weight | 260.40 g/mol |
| Exact Mass | 260.237824961 g/mol |
| Topological Polar Surface Area (TPSA) | 3.90 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 4.82 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 1-Azoniabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene](https://plantaedb.com/storage/docs/compounds/2023/11/1-azoniabicyclo1331nonadeca-118151916-triene.jpg "2D Structure of 1-Azoniabicyclo[13.3.1]nonadeca-1(18),15(19),16-triene")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.8742 | 87.42% |
| Caco-2 | + | 0.8477 | 84.77% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.8286 | 82.86% |
| Subcellular localzation | Lysosomes | 0.4735 | 47.35% |
| OATP2B1 inhibitior | - | 0.8605 | 86.05% |
| OATP1B1 inhibitior | + | 0.9620 | 96.20% |
| OATP1B3 inhibitior | + | 0.9549 | 95.49% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6183 | 61.83% |
| P-glycoprotein inhibitior | - | 0.8450 | 84.50% |
| P-glycoprotein substrate | - | 0.9597 | 95.97% |
| CYP3A4 substrate | - | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 0.5969 | 59.69% |
| CYP2D6 substrate | - | 0.7616 | 76.16% |
| CYP3A4 inhibition | - | 0.9548 | 95.48% |
| CYP2C9 inhibition | - | 0.8847 | 88.47% |
| CYP2C19 inhibition | - | 0.8640 | 86.40% |
| CYP2D6 inhibition | - | 0.7227 | 72.27% |
| CYP1A2 inhibition | - | 0.7140 | 71.40% |
| CYP2C8 inhibition | - | 0.8836 | 88.36% |
| CYP inhibitory promiscuity | - | 0.7763 | 77.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9100 | 91.00% |
| Carcinogenicity (trinary) | Non-required | 0.6200 | 62.00% |
| Eye corrosion | + | 0.8241 | 82.41% |
| Eye irritation | + | 0.8543 | 85.43% |
| Skin irritation | + | 0.8408 | 84.08% |
| Skin corrosion | + | 0.7488 | 74.88% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6892 | 68.92% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | - | 0.8347 | 83.47% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | - | 0.7257 | 72.57% |
| Mitochondrial toxicity | + | 0.7375 | 73.75% |
| Nephrotoxicity | - | 0.6919 | 69.19% |
| Acute Oral Toxicity (c) | II | 0.6709 | 67.09% |
| Estrogen receptor binding | + | 0.6710 | 67.10% |
| Androgen receptor binding | + | 0.5494 | 54.94% |
| Thyroid receptor binding | + | 0.5893 | 58.93% |
| Glucocorticoid receptor binding | - | 0.7736 | 77.36% |
| Aromatase binding | + | 0.5835 | 58.35% |
| PPAR gamma | + | 0.7129 | 71.29% |
| Honey bee toxicity | - | 0.9119 | 91.19% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.7298 | 72.98% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.43% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.07% | 91.11% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 82.19% | 92.17% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 82.17% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 10692881 |
| LOTUS | LTS0088764 |
| wikiData | Q104954509 |