Methyl 2-chloroacrylate
| Internal ID | 90faf635-7b94-4f34-99fe-40b0d099c52c |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Alpha,beta-unsaturated carboxylic esters > Enoate esters |
| IUPAC Name | methyl 2-chloroprop-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H5ClO2/c1-3(5)4(6)7-2/h1H2,2H3 |
| InChI Key | AWJZTPWDQYFQPQ-UHFFFAOYSA-N |
| Popularity | 45 references in papers |
| Molecular Formula | C4H5ClO2 |
| Molecular Weight | 120.53 g/mol |
| Exact Mass | 119.9978071 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 0.91 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 80-63-7 |
| Methyl alpha-chloroacrylate |
| methyl 2-chloroprop-2-enoate |
| Methyl 2-chloro-2-propenate |
| Methyl-2-chloroacrylate |
| 2-Chloroacrylic acid, methyl ester |
| 2-Propenoic acid, 2-chloro-, methyl ester |
| Acrylic acid, 2-chloro-, methyl ester |
| Methyl-alpha-chloroacrylate |
| Methyl 2-chloro-2-propenoate |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.6884 | 68.84% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.6845 | 68.45% |
| OATP2B1 inhibitior | - | 0.8722 | 87.22% |
| OATP1B1 inhibitior | + | 0.9574 | 95.74% |
| OATP1B3 inhibitior | + | 0.9568 | 95.68% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9489 | 94.89% |
| P-glycoprotein inhibitior | - | 0.9791 | 97.91% |
| P-glycoprotein substrate | - | 0.9819 | 98.19% |
| CYP3A4 substrate | - | 0.6093 | 60.93% |
| CYP2C9 substrate | - | 0.6159 | 61.59% |
| CYP2D6 substrate | - | 0.8498 | 84.98% |
| CYP3A4 inhibition | - | 0.9289 | 92.89% |
| CYP2C9 inhibition | - | 0.8454 | 84.54% |
| CYP2C19 inhibition | - | 0.7294 | 72.94% |
| CYP2D6 inhibition | - | 0.9532 | 95.32% |
| CYP1A2 inhibition | - | 0.7107 | 71.07% |
| CYP2C8 inhibition | - | 0.9653 | 96.53% |
| CYP inhibitory promiscuity | - | 0.9040 | 90.40% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7278 | 72.78% |
| Carcinogenicity (trinary) | Non-required | 0.5840 | 58.40% |
| Eye corrosion | + | 0.9828 | 98.28% |
| Eye irritation | + | 0.9839 | 98.39% |
| Skin irritation | + | 0.6902 | 69.02% |
| Skin corrosion | + | 0.8774 | 87.74% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7568 | 75.68% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6784 | 67.84% |
| skin sensitisation | + | 0.7986 | 79.86% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.8972 | 89.72% |
| Acute Oral Toxicity (c) | II | 0.7602 | 76.02% |
| Estrogen receptor binding | - | 0.8872 | 88.72% |
| Androgen receptor binding | - | 0.9598 | 95.98% |
| Thyroid receptor binding | - | 0.8081 | 80.81% |
| Glucocorticoid receptor binding | - | 0.8698 | 86.98% |
| Aromatase binding | - | 0.7575 | 75.75% |
| PPAR gamma | - | 0.9002 | 90.02% |
| Honey bee toxicity | - | 0.7025 | 70.25% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9135 | 91.35% |
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 | 89.46% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 88.06% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.32% | 91.11% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 81.44% | 91.19% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 80.59% | 92.29% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.52% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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