2-ethenyl-2,6-dimethyl-3,4-dihydro-1H-azepin-7-one
| Internal ID | 11eeea45-4039-401b-b642-4e86212c9eb3 |
| Taxonomy | Organoheterocyclic compounds > Azepines |
| IUPAC Name | 2-ethenyl-2,6-dimethyl-3,4-dihydro-1H-azepin-7-one |
| SMILES (Canonical) | CC1=CCCC(NC1=O)(C)C=C |
| SMILES (Isomeric) | CC1=CCCC(NC1=O)(C)C=C |
| InChI | InChI=1S/C10H15NO/c1-4-10(3)7-5-6-8(2)9(12)11-10/h4,6H,1,5,7H2,2-3H3,(H,11,12) |
| InChI Key | SVOHYKNFWLSAJV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15NO |
| Molecular Weight | 165.23 g/mol |
| Exact Mass | 165.115364102 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9928 | 99.28% |
| Caco-2 | + | 0.8008 | 80.08% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.6032 | 60.32% |
| OATP2B1 inhibitior | - | 0.8616 | 86.16% |
| OATP1B1 inhibitior | + | 0.9515 | 95.15% |
| OATP1B3 inhibitior | + | 0.9316 | 93.16% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9316 | 93.16% |
| P-glycoprotein inhibitior | - | 0.9852 | 98.52% |
| P-glycoprotein substrate | - | 0.9397 | 93.97% |
| CYP3A4 substrate | - | 0.5609 | 56.09% |
| CYP2C9 substrate | + | 0.6183 | 61.83% |
| CYP2D6 substrate | - | 0.9060 | 90.60% |
| CYP3A4 inhibition | - | 0.9367 | 93.67% |
| CYP2C9 inhibition | - | 0.6862 | 68.62% |
| CYP2C19 inhibition | - | 0.6806 | 68.06% |
| CYP2D6 inhibition | - | 0.8988 | 89.88% |
| CYP1A2 inhibition | - | 0.7850 | 78.50% |
| CYP2C8 inhibition | - | 0.9394 | 93.94% |
| CYP inhibitory promiscuity | - | 0.8538 | 85.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | - | 0.9505 | 95.05% |
| Eye irritation | + | 0.8843 | 88.43% |
| Skin irritation | - | 0.7023 | 70.23% |
| Skin corrosion | - | 0.8956 | 89.56% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5573 | 55.73% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6272 | 62.72% |
| skin sensitisation | - | 0.7629 | 76.29% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | - | 0.5000 | 50.00% |
| Nephrotoxicity | + | 0.7332 | 73.32% |
| Acute Oral Toxicity (c) | III | 0.6179 | 61.79% |
| Estrogen receptor binding | - | 0.9493 | 94.93% |
| Androgen receptor binding | - | 0.6366 | 63.66% |
| Thyroid receptor binding | - | 0.8545 | 85.45% |
| Glucocorticoid receptor binding | - | 0.8911 | 89.11% |
| Aromatase binding | - | 0.8497 | 84.97% |
| PPAR gamma | - | 0.8899 | 88.99% |
| Honey bee toxicity | - | 0.8190 | 81.90% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.7192 | 71.92% |
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 |
|---|---|---|---|---|
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 97.89% | 94.75% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.98% | 95.56% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.27% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.11% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 89.04% | 85.30% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 87.54% | 95.92% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 86.89% | 93.99% |
| CHEMBL1907600 | Q00535 | Cyclin-dependent kinase 5/CDK5 activator 1 | 85.05% | 93.03% |
| CHEMBL2581 | P07339 | Cathepsin D | 83.64% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.04% | 96.09% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 80.93% | 88.56% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 80.83% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 80.70% | 90.00% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.40% | 100.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.18% | 86.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14484759 |
| LOTUS | LTS0275137 |
| wikiData | Q105262290 |