3,5-Dibromo-4-methoxybenzaldehyde
| Internal ID | 35263639-44f0-424b-a272-3098c3d42f03 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | 3,5-dibromo-4-methoxybenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6Br2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3 |
| InChI Key | CAGHJINSPMGDKT-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C8H6Br2O2 |
| Molecular Weight | 293.94 g/mol |
| Exact Mass | 293.87141 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 5844-80-4 |
| DTXSID40973986 |
| RefChem:91433 |
| DTXCID001401425 |
| 108940-96-1 |
| MFCD00858984 |
| SCHEMBL2588646 |
| CHEBI:206456 |
| IEA94096 |
| 3,5-dibromo-4-methoxy-benzaldehyde |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.5642 | 56.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.8755 | 87.55% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8929 | 89.29% |
| OATP1B3 inhibitior | + | 0.9794 | 97.94% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8566 | 85.66% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9847 | 98.47% |
| CYP3A4 substrate | - | 0.6815 | 68.15% |
| CYP2C9 substrate | - | 0.8062 | 80.62% |
| CYP2D6 substrate | - | 0.7025 | 70.25% |
| CYP3A4 inhibition | - | 0.8986 | 89.86% |
| CYP2C9 inhibition | - | 0.6320 | 63.20% |
| CYP2C19 inhibition | + | 0.7632 | 76.32% |
| CYP2D6 inhibition | - | 0.9328 | 93.28% |
| CYP1A2 inhibition | + | 0.9141 | 91.41% |
| CYP2C8 inhibition | - | 0.9120 | 91.20% |
| CYP inhibitory promiscuity | - | 0.5793 | 57.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5637 | 56.37% |
| Carcinogenicity (trinary) | Warning | 0.4612 | 46.12% |
| Eye corrosion | + | 0.9414 | 94.14% |
| Eye irritation | + | 0.9889 | 98.89% |
| Skin irritation | + | 0.5192 | 51.92% |
| Skin corrosion | - | 0.8827 | 88.27% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5728 | 57.28% |
| Micronuclear | - | 0.5814 | 58.14% |
| Hepatotoxicity | + | 0.7409 | 74.09% |
| skin sensitisation | + | 0.5606 | 56.06% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.6965 | 69.65% |
| Acute Oral Toxicity (c) | III | 0.8341 | 83.41% |
| Estrogen receptor binding | - | 0.7597 | 75.97% |
| Androgen receptor binding | - | 0.8139 | 81.39% |
| Thyroid receptor binding | - | 0.7936 | 79.36% |
| Glucocorticoid receptor binding | - | 0.8292 | 82.92% |
| Aromatase binding | - | 0.8381 | 83.81% |
| PPAR gamma | - | 0.6926 | 69.26% |
| Honey bee toxicity | - | 0.8936 | 89.36% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9477 | 94.77% |
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 | 95.58% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 90.69% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.85% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.76% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.08% | 86.33% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 84.98% | 98.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.51% | 90.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.43% | 94.45% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.87% | 99.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 1494332 |
| LOTUS | LTS0169110 |
| wikiData | Q82958108 |