3,5-Dichloro-4-methoxybenzaldehyde
| Internal ID | 24be0f0f-db72-4bd9-9804-1d94d73b7ee2 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Halobenzenes > Chlorobenzenes > Dichlorobenzenes |
| IUPAC Name | 3,5-dichloro-4-methoxybenzaldehyde |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6Cl2O2/c1-12-8-6(9)2-5(4-11)3-7(8)10/h2-4H,1H3 |
| InChI Key | LEEKELDJRCUBEM-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C8H6Cl2O2 |
| Molecular Weight | 205.03 g/mol |
| Exact Mass | 203.9744848 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.81 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 41727-58-6 |
| MFCD04070684 |
| Benzaldehyde, 3,5-dichloro-4-methoxy- |
| 3,5-Dichloro-anisaldehyde |
| SCHEMBL2391793 |
| LEEKELDJRCUBEM-UHFFFAOYSA-N |
| STK188427 |
| AKOS000290660 |
| AS-49512 |
| SY029667 |
| 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 | + | 0.7442 | 74.42% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.9248 | 92.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8827 | 88.27% |
| OATP1B3 inhibitior | + | 0.9770 | 97.70% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8450 | 84.50% |
| P-glycoprotein inhibitior | - | 0.9625 | 96.25% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.6234 | 62.34% |
| CYP2C9 substrate | - | 0.8156 | 81.56% |
| CYP2D6 substrate | - | 0.7249 | 72.49% |
| CYP3A4 inhibition | - | 0.9134 | 91.34% |
| CYP2C9 inhibition | - | 0.6760 | 67.60% |
| CYP2C19 inhibition | + | 0.8192 | 81.92% |
| CYP2D6 inhibition | - | 0.9361 | 93.61% |
| CYP1A2 inhibition | + | 0.9125 | 91.25% |
| CYP2C8 inhibition | - | 0.9080 | 90.80% |
| CYP inhibitory promiscuity | - | 0.5699 | 56.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5296 | 52.96% |
| Carcinogenicity (trinary) | Non-required | 0.4828 | 48.28% |
| Eye corrosion | + | 0.9395 | 93.95% |
| Eye irritation | + | 0.9869 | 98.69% |
| Skin irritation | + | 0.6637 | 66.37% |
| Skin corrosion | + | 0.6378 | 63.78% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6563 | 65.63% |
| Micronuclear | - | 0.6514 | 65.14% |
| Hepatotoxicity | + | 0.7859 | 78.59% |
| skin sensitisation | + | 0.7125 | 71.25% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.7111 | 71.11% |
| Acute Oral Toxicity (c) | III | 0.7151 | 71.51% |
| Estrogen receptor binding | - | 0.8768 | 87.68% |
| Androgen receptor binding | - | 0.7371 | 73.71% |
| Thyroid receptor binding | - | 0.6687 | 66.87% |
| Glucocorticoid receptor binding | - | 0.8026 | 80.26% |
| Aromatase binding | - | 0.7598 | 75.98% |
| PPAR gamma | - | 0.6979 | 69.79% |
| Honey bee toxicity | - | 0.8882 | 88.82% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6800 | 68.00% |
| Fish aquatic toxicity | + | 0.9426 | 94.26% |
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 | 94.59% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 89.38% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.02% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.92% | 94.73% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.35% | 91.11% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 87.34% | 96.00% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.64% | 90.00% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 82.69% | 98.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.89% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 883207 |
| LOTUS | LTS0163675 |
| wikiData | Q77496896 |