(R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid
| Internal ID | 27a09036-79ad-4c40-8cdc-1bc416c398fb |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans > Furanones > Butenolides |
| IUPAC Name | 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid |
| SMILES (Canonical) | C1=CC(OC1=O)(CC(=O)O)Cl |
| SMILES (Isomeric) | C1=C[C@@](OC1=O)(CC(=O)O)Cl |
| InChI | InChI=1S/C6H5ClO4/c7-6(3-4(8)9)2-1-5(10)11-6/h1-2H,3H2,(H,8,9)/t6-/m1/s1 |
| InChI Key | WGZZDRVKIXVYEI-ZCFIWIBFSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C6H5ClO4 |
| Molecular Weight | 176.55 g/mol |
| Exact Mass | 175.9876363 g/mol |
| Topological Polar Surface Area (TPSA) | 63.60 Ų |
| XlogP | 0.30 |
| Atomic LogP (AlogP) | 0.51 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| (R)-(2-chloro-5-oxo-2,5-dihydro-2-furyl)acetic acid |
| 2-Chloro-5-oxo-2,5-dihydrofuran-2-acetate |
| CHEBI:85800 |
| 2-chloro-2,5-dihydro-5-oxofuran-2-acetate |
| 5-Chloro-2,5-dihydro-2-oxofuran-5-acetate |
| C04522 |
| 2-[(2R)-2-chloro-5-oxofuran-2-yl]acetic acid |
| Q27158731 |
| [(2R)-2-chloro-5-oxo-2,5-dihydrofuran-2-yl]acetic acid |
| (r)-2-(2-chloro-5-oxo-2,5-dihydrofuran-2-yl) acetic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9564 | 95.64% |
| Caco-2 | + | 0.5000 | 50.00% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5571 | 55.71% |
| Subcellular localzation | Mitochondria | 0.6974 | 69.74% |
| OATP2B1 inhibitior | - | 0.8633 | 86.33% |
| OATP1B1 inhibitior | + | 0.8881 | 88.81% |
| OATP1B3 inhibitior | + | 0.9447 | 94.47% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9459 | 94.59% |
| P-glycoprotein inhibitior | - | 0.9860 | 98.60% |
| P-glycoprotein substrate | - | 0.9736 | 97.36% |
| CYP3A4 substrate | - | 0.6161 | 61.61% |
| CYP2C9 substrate | - | 0.7968 | 79.68% |
| CYP2D6 substrate | - | 0.8721 | 87.21% |
| CYP3A4 inhibition | - | 0.8455 | 84.55% |
| CYP2C9 inhibition | - | 0.9294 | 92.94% |
| CYP2C19 inhibition | - | 0.8272 | 82.72% |
| CYP2D6 inhibition | - | 0.9204 | 92.04% |
| CYP1A2 inhibition | - | 0.9307 | 93.07% |
| CYP2C8 inhibition | - | 0.9508 | 95.08% |
| CYP inhibitory promiscuity | - | 0.9615 | 96.15% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7454 | 74.54% |
| Carcinogenicity (trinary) | Danger | 0.5840 | 58.40% |
| Eye corrosion | - | 0.6922 | 69.22% |
| Eye irritation | + | 0.9122 | 91.22% |
| Skin irritation | + | 0.4944 | 49.44% |
| Skin corrosion | - | 0.6228 | 62.28% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.9051 | 90.51% |
| Micronuclear | - | 0.5973 | 59.73% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.7091 | 70.91% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.6164 | 61.64% |
| Mitochondrial toxicity | - | 0.6125 | 61.25% |
| Nephrotoxicity | + | 0.5060 | 50.60% |
| Acute Oral Toxicity (c) | III | 0.7939 | 79.39% |
| Estrogen receptor binding | - | 0.9403 | 94.03% |
| Androgen receptor binding | - | 0.8836 | 88.36% |
| Thyroid receptor binding | - | 0.9122 | 91.22% |
| Glucocorticoid receptor binding | - | 0.8143 | 81.43% |
| Aromatase binding | - | 0.8276 | 82.76% |
| PPAR gamma | - | 0.7177 | 71.77% |
| Honey bee toxicity | - | 0.9643 | 96.43% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | + | 0.6838 | 68.38% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.26% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 87.95% | 94.45% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 83.91% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 25244291 |
| LOTUS | LTS0252718 |
| wikiData | Q27158731 |