2-(3,5-Dibromo-4-methoxyphenyl)acetonitrile
| Internal ID | 85417ea2-1ecb-430f-97f1-1edae2f97550 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzyl cyanides |
| IUPAC Name | 2-(3,5-dibromo-4-methoxyphenyl)acetonitrile |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)CC#N)Br |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)CC#N)Br |
| InChI | InChI=1S/C9H7Br2NO/c1-13-9-7(10)4-6(2-3-12)5-8(9)11/h4-5H,2H2,1H3 |
| InChI Key | YVNXQVCAENBGFU-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H7Br2NO |
| Molecular Weight | 304.97 g/mol |
| Exact Mass | 304.88739 g/mol |
| Topological Polar Surface Area (TPSA) | 33.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.6727 | 67.27% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.7529 | 75.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9214 | 92.14% |
| OATP1B3 inhibitior | + | 0.9622 | 96.22% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5347 | 53.47% |
| P-glycoprotein inhibitior | - | 0.9627 | 96.27% |
| P-glycoprotein substrate | - | 0.9338 | 93.38% |
| CYP3A4 substrate | - | 0.6081 | 60.81% |
| CYP2C9 substrate | - | 0.7907 | 79.07% |
| CYP2D6 substrate | + | 0.4237 | 42.37% |
| CYP3A4 inhibition | - | 0.6164 | 61.64% |
| CYP2C9 inhibition | - | 0.5409 | 54.09% |
| CYP2C19 inhibition | + | 0.7244 | 72.44% |
| CYP2D6 inhibition | - | 0.7409 | 74.09% |
| CYP1A2 inhibition | + | 0.9085 | 90.85% |
| CYP2C8 inhibition | - | 0.7202 | 72.02% |
| CYP inhibitory promiscuity | + | 0.7672 | 76.72% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5295 | 52.95% |
| Carcinogenicity (trinary) | Non-required | 0.5228 | 52.28% |
| Eye corrosion | + | 0.6757 | 67.57% |
| Eye irritation | + | 0.9599 | 95.99% |
| Skin irritation | - | 0.6961 | 69.61% |
| Skin corrosion | - | 0.9194 | 91.94% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4721 | 47.21% |
| Micronuclear | - | 0.6432 | 64.32% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | - | 0.6816 | 68.16% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7762 | 77.62% |
| Acute Oral Toxicity (c) | II | 0.5241 | 52.41% |
| Estrogen receptor binding | - | 0.6942 | 69.42% |
| Androgen receptor binding | - | 0.7585 | 75.85% |
| Thyroid receptor binding | - | 0.6775 | 67.75% |
| Glucocorticoid receptor binding | - | 0.7496 | 74.96% |
| Aromatase binding | - | 0.8773 | 87.73% |
| PPAR gamma | - | 0.6428 | 64.28% |
| Honey bee toxicity | - | 0.7175 | 71.75% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.8553 | 85.53% |
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 | 94.43% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.40% | 91.11% |
| CHEMBL1871 | P10275 | Androgen Receptor | 89.35% | 96.43% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.17% | 98.95% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.73% | 98.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.45% | 87.45% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 84.84% | 96.74% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 84.61% | 96.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 82.56% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.25% | 99.17% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 81.88% | 94.00% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.18% | 93.31% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 15923803 |
| LOTUS | LTS0041037 |
| wikiData | Q105365692 |