2,3-Dihydro-1-benzoxepin derivative 4a
| Internal ID | 1cfaf814-3c20-452b-afe8-9b3d812208de |
| Taxonomy | Organoheterocyclic compounds > Benzoxepines |
| IUPAC Name | (3E)-3-(chloromethylidene)-1-benzoxepine-7-carboxylic acid |
| SMILES (Canonical) | C1C(=CCl)C=CC2=C(O1)C=CC(=C2)C(=O)O |
| SMILES (Isomeric) | C1/C(=C/Cl)/C=CC2=C(O1)C=CC(=C2)C(=O)O |
| InChI | InChI=1S/C12H9ClO3/c13-6-8-1-2-9-5-10(12(14)15)3-4-11(9)16-7-8/h1-6H,7H2,(H,14,15)/b8-6+ |
| InChI Key | WMKQQACRJZCVTG-SOFGYWHQSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C12H9ClO3 |
| Molecular Weight | 236.65 g/mol |
| Exact Mass | 236.0240218 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 2,3-Dihydro-1-benzoxepin derivative 4a |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.8571 | 85.71% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Mitochondria | 0.7143 | 71.43% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9567 | 95.67% |
| OATP1B3 inhibitior | + | 0.9460 | 94.60% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5575 | 55.75% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9261 | 92.61% |
| CYP3A4 substrate | - | 0.5943 | 59.43% |
| CYP2C9 substrate | - | 0.7872 | 78.72% |
| CYP2D6 substrate | - | 0.8354 | 83.54% |
| CYP3A4 inhibition | - | 0.8594 | 85.94% |
| CYP2C9 inhibition | - | 0.6454 | 64.54% |
| CYP2C19 inhibition | - | 0.6539 | 65.39% |
| CYP2D6 inhibition | - | 0.8600 | 86.00% |
| CYP1A2 inhibition | + | 0.6222 | 62.22% |
| CYP2C8 inhibition | - | 0.6579 | 65.79% |
| CYP inhibitory promiscuity | - | 0.7373 | 73.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6608 | 66.08% |
| Carcinogenicity (trinary) | Non-required | 0.6278 | 62.78% |
| Eye corrosion | - | 0.7857 | 78.57% |
| Eye irritation | + | 0.9808 | 98.08% |
| Skin irritation | + | 0.6477 | 64.77% |
| Skin corrosion | - | 0.7473 | 74.73% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6797 | 67.97% |
| Micronuclear | - | 0.5044 | 50.44% |
| Hepatotoxicity | + | 0.6000 | 60.00% |
| skin sensitisation | + | 0.6106 | 61.06% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5970 | 59.70% |
| Mitochondrial toxicity | - | 0.6250 | 62.50% |
| Nephrotoxicity | + | 0.6366 | 63.66% |
| Acute Oral Toxicity (c) | III | 0.3595 | 35.95% |
| Estrogen receptor binding | + | 0.8847 | 88.47% |
| Androgen receptor binding | + | 0.6849 | 68.49% |
| Thyroid receptor binding | - | 0.5509 | 55.09% |
| Glucocorticoid receptor binding | + | 0.6252 | 62.52% |
| Aromatase binding | + | 0.8144 | 81.44% |
| PPAR gamma | + | 0.9023 | 90.23% |
| Honey bee toxicity | - | 0.8871 | 88.71% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6652 | 66.52% |
| Fish aquatic toxicity | + | 0.9666 | 96.66% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 94.60% | 87.67% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.69% | 86.33% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 90.68% | 93.40% |
| CHEMBL3194 | P02766 | Transthyretin | 87.37% | 90.71% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 86.73% | 81.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.78% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.28% | 90.00% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 84.57% | 89.67% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.91% | 99.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.32% | 91.11% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 80.14% | 89.44% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 46886837 |
| LOTUS | LTS0162854 |
| wikiData | Q75059539 |