3-Bromo-5-chloro-4-methoxybenzaldehyde
| Internal ID | 17690289-5725-450e-8f9a-4d042a1ea268 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoyl derivatives |
| IUPAC Name | 3-bromo-5-chloro-4-methoxybenzaldehyde |
| SMILES (Canonical) | COC1=C(C=C(C=C1Br)C=O)Cl |
| SMILES (Isomeric) | COC1=C(C=C(C=C1Br)C=O)Cl |
| InChI | InChI=1S/C8H6BrClO2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3 |
| InChI Key | JUDGICQPFOAWBS-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C8H6BrClO2 |
| Molecular Weight | 249.49 g/mol |
| Exact Mass | 247.92397 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 161565-36-2 |
| DTXSID00397503 |
| RefChem:93192 |
| DTXCID90348362 |
| Benzaldehyde, 3-bromo-5-chloro-4-methoxy- |
| MFCD02629407 |
| 3-bromo-5-chloro-4-methoxy-benzaldehyde |
| SCHEMBL31063093 |
| CHEBI:200951 |
| CHEMBRDG-BB 6438021 |
| 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 | + | 0.7118 | 71.18% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.8853 | 88.53% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8876 | 88.76% |
| OATP1B3 inhibitior | + | 0.9741 | 97.41% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8310 | 83.10% |
| P-glycoprotein inhibitior | - | 0.9743 | 97.43% |
| P-glycoprotein substrate | - | 0.9783 | 97.83% |
| CYP3A4 substrate | - | 0.5733 | 57.33% |
| CYP2C9 substrate | - | 0.8135 | 81.35% |
| CYP2D6 substrate | - | 0.7384 | 73.84% |
| CYP3A4 inhibition | - | 0.8636 | 86.36% |
| CYP2C9 inhibition | - | 0.5964 | 59.64% |
| CYP2C19 inhibition | + | 0.8183 | 81.83% |
| CYP2D6 inhibition | - | 0.9301 | 93.01% |
| CYP1A2 inhibition | + | 0.9079 | 90.79% |
| CYP2C8 inhibition | - | 0.8242 | 82.42% |
| CYP inhibitory promiscuity | - | 0.5349 | 53.49% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5191 | 51.91% |
| Carcinogenicity (trinary) | Non-required | 0.4301 | 43.01% |
| Eye corrosion | + | 0.9289 | 92.89% |
| Eye irritation | + | 0.9766 | 97.66% |
| Skin irritation | + | 0.5799 | 57.99% |
| Skin corrosion | - | 0.5237 | 52.37% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6172 | 61.72% |
| Micronuclear | - | 0.6114 | 61.14% |
| Hepatotoxicity | + | 0.7659 | 76.59% |
| skin sensitisation | + | 0.6309 | 63.09% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5164 | 51.64% |
| Acute Oral Toxicity (c) | III | 0.8046 | 80.46% |
| Estrogen receptor binding | - | 0.7487 | 74.87% |
| Androgen receptor binding | - | 0.7002 | 70.02% |
| Thyroid receptor binding | - | 0.7504 | 75.04% |
| Glucocorticoid receptor binding | - | 0.8540 | 85.40% |
| Aromatase binding | - | 0.7578 | 75.78% |
| PPAR gamma | - | 0.6410 | 64.10% |
| Honey bee toxicity | - | 0.8735 | 87.35% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9526 | 95.26% |
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 | 95.73% | 95.56% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 92.05% | 96.00% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.73% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.84% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.57% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.07% | 94.73% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 85.81% | 98.11% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 85.72% | 90.00% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 84.36% | 89.62% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.30% | 89.34% |
| CHEMBL5957 | P21589 | 5'-nucleotidase | 82.86% | 97.78% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.56% | 96.09% |
| CHEMBL2487 | P05067 | Beta amyloid A4 protein | 80.81% | 96.74% |
| CHEMBL5994 | O00574 | C-X-C chemokine receptor type 6 | 80.73% | 90.00% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 80.42% | 100.00% |
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 | 3861220 |
| LOTUS | LTS0157999 |
| wikiData | Q77280720 |