3,7,11-Trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.05,13]tridecane
| Internal ID | c98c2508-7d5f-42e7-87c2-40a713ebde97 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes |
| IUPAC Name | 3,7,11-trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.05,13]tridecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H23N3O/c1-7-4-10-14-8(2)5-12-15(10)11(13-7)6-9(3)16-12/h7-14H,4-6H2,1-3H3 |
| InChI Key | IXIQTQFOCLLWCP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H23N3O |
| Molecular Weight | 225.33 g/mol |
| Exact Mass | 225.184112366 g/mol |
| Topological Polar Surface Area (TPSA) | 36.50 Ų |
| XlogP | 1.40 |
| Atomic LogP (AlogP) | 0.84 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 3,7,11-Trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.05,13]tridecane](https://plantaedb.com/storage/docs/compounds/2023/11/3711-trimethyl-2-oxa-61013-triazatricyclo7310513tridecane.jpg "2D Structure of 3,7,11-Trimethyl-2-oxa-6,10,13-triazatricyclo[7.3.1.05,13]tridecane")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9790 | 97.90% |
| Caco-2 | + | 0.6972 | 69.72% |
| Blood Brain Barrier | + | 0.7879 | 78.79% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.7192 | 71.92% |
| OATP2B1 inhibitior | - | 0.8554 | 85.54% |
| OATP1B1 inhibitior | + | 0.9488 | 94.88% |
| OATP1B3 inhibitior | + | 0.9440 | 94.40% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.8485 | 84.85% |
| P-glycoprotein inhibitior | - | 0.9325 | 93.25% |
| P-glycoprotein substrate | - | 0.8543 | 85.43% |
| CYP3A4 substrate | - | 0.6014 | 60.14% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7240 | 72.40% |
| CYP3A4 inhibition | - | 0.9111 | 91.11% |
| CYP2C9 inhibition | - | 0.7657 | 76.57% |
| CYP2C19 inhibition | - | 0.6801 | 68.01% |
| CYP2D6 inhibition | - | 0.8838 | 88.38% |
| CYP1A2 inhibition | - | 0.7054 | 70.54% |
| CYP2C8 inhibition | - | 0.9761 | 97.61% |
| CYP inhibitory promiscuity | - | 0.7085 | 70.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5887 | 58.87% |
| Eye corrosion | - | 0.9666 | 96.66% |
| Eye irritation | - | 0.6315 | 63.15% |
| Skin irritation | - | 0.7840 | 78.40% |
| Skin corrosion | - | 0.8899 | 88.99% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7169 | 71.69% |
| Micronuclear | + | 0.6300 | 63.00% |
| Hepatotoxicity | + | 0.8000 | 80.00% |
| skin sensitisation | - | 0.8750 | 87.50% |
| Respiratory toxicity | - | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.4898 | 48.98% |
| Acute Oral Toxicity (c) | III | 0.6220 | 62.20% |
| Estrogen receptor binding | - | 0.8307 | 83.07% |
| Androgen receptor binding | - | 0.7103 | 71.03% |
| Thyroid receptor binding | - | 0.5000 | 50.00% |
| Glucocorticoid receptor binding | - | 0.7948 | 79.48% |
| Aromatase binding | - | 0.4932 | 49.32% |
| PPAR gamma | + | 0.5237 | 52.37% |
| Honey bee toxicity | - | 0.7905 | 79.05% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.9276 | 92.76% |
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 | 93.26% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 89.37% | 85.14% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 86.27% | 95.58% |
| CHEMBL2730 | P21980 | Protein-glutamine gamma-glutamyltransferase | 80.69% | 92.38% |
| CHEMBL3231 | Q13464 | Rho-associated protein kinase 1 | 80.37% | 95.55% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162878312 |
| LOTUS | LTS0060685 |
| wikiData | Q105122198 |