Veratryl chloride
| Internal ID | 6dd5154c-43c9-482e-8fbb-42cd1e838462 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Methoxybenzenes > Dimethoxybenzenes |
| IUPAC Name | 4-(chloromethyl)-1,2-dimethoxybenzene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11ClO2/c1-11-8-4-3-7(6-10)5-9(8)12-2/h3-5H,6H2,1-2H3 |
| InChI Key | WWHJLVMBXXXUFO-UHFFFAOYSA-N |
| Popularity | 33 references in papers |
| Molecular Formula | C9H11ClO2 |
| Molecular Weight | 186.63 g/mol |
| Exact Mass | 186.0447573 g/mol |
| Topological Polar Surface Area (TPSA) | 18.50 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 2.44 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 7306-46-9 |
| 4-(Chloromethyl)-1,2-dimethoxybenzene |
| Veratryl chloride |
| 3,4-Dimethoxybenzylchloride |
| Benzene, 4-(chloromethyl)-1,2-dimethoxy- |
| 4-(Chloromethyl)-1,2-dimethoxy benzene |
| MFCD00185554 |
| 4-(chloromethyl)-1,2-dimethoxy-benzene |
| Veratryl chlorid |
| Veratryl chlorid [German] |
| 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 | + | 0.9301 | 93.01% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.9000 | 90.00% |
| Subcellular localzation | Mitochondria | 0.8814 | 88.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9356 | 93.56% |
| OATP1B3 inhibitior | + | 0.9659 | 96.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8420 | 84.20% |
| P-glycoprotein inhibitior | - | 0.9785 | 97.85% |
| P-glycoprotein substrate | - | 0.8006 | 80.06% |
| CYP3A4 substrate | - | 0.6010 | 60.10% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | + | 0.3821 | 38.21% |
| CYP3A4 inhibition | - | 0.8883 | 88.83% |
| CYP2C9 inhibition | - | 0.9123 | 91.23% |
| CYP2C19 inhibition | + | 0.6812 | 68.12% |
| CYP2D6 inhibition | - | 0.8909 | 89.09% |
| CYP1A2 inhibition | + | 0.7707 | 77.07% |
| CYP2C8 inhibition | + | 0.5054 | 50.54% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5816 | 58.16% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | + | 0.9323 | 93.23% |
| Eye irritation | + | 0.9803 | 98.03% |
| Skin irritation | + | 0.6218 | 62.18% |
| Skin corrosion | + | 0.8383 | 83.83% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6691 | 66.91% |
| Micronuclear | - | 0.8484 | 84.84% |
| Hepatotoxicity | + | 0.6284 | 62.84% |
| skin sensitisation | + | 0.8240 | 82.40% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | + | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.4620 | 46.20% |
| Acute Oral Toxicity (c) | III | 0.7940 | 79.40% |
| Estrogen receptor binding | - | 0.8490 | 84.90% |
| Androgen receptor binding | - | 0.7725 | 77.25% |
| Thyroid receptor binding | - | 0.8506 | 85.06% |
| Glucocorticoid receptor binding | - | 0.8688 | 86.88% |
| Aromatase binding | - | 0.8042 | 80.42% |
| PPAR gamma | - | 0.8926 | 89.26% |
| Honey bee toxicity | - | 0.8718 | 87.18% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6000 | 60.00% |
| Fish aquatic toxicity | + | 0.8163 | 81.63% |
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 | 95.25% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.51% | 86.33% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.47% | 98.95% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 86.55% | 90.20% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.19% | 90.24% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.89% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.75% | 94.45% |
| CHEMBL2535 | P11166 | Glucose transporter | 84.68% | 98.75% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.22% | 90.00% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.10% | 94.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.53% | 95.89% |
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 | 81740 |
| LOTUS | LTS0012617 |
| wikiData | Q72467742 |