4-Methylfuran-2-carboxylic acid
| Internal ID | 0164e810-c03c-438f-bb8c-404f9a9a902f |
| Taxonomy | Organoheterocyclic compounds > Furans > Furoic acid and derivatives > Furoic acids |
| IUPAC Name | 4-methylfuran-2-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H6O3/c1-4-2-5(6(7)8)9-3-4/h2-3H,1H3,(H,7,8) |
| InChI Key | UOJBPVNHCNJBSQ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C6H6O3 |
| Molecular Weight | 126.11 g/mol |
| Exact Mass | 126.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.29 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 59304-40-4 |
| SCHEMBL183475 |
| 4-methylfuran-2-carboxylicacid |
| MFCD19228695 |
| AKOS006375881 |
| CS-W007308 |
| SB11579 |
| AS-51404 |
| FT-0734249 |
| EN300-204185 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.6084 | 60.84% |
| Blood Brain Barrier | + | 0.7500 | 75.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.7350 | 73.50% |
| OATP2B1 inhibitior | - | 0.8682 | 86.82% |
| OATP1B1 inhibitior | + | 0.9364 | 93.64% |
| OATP1B3 inhibitior | + | 0.9553 | 95.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9454 | 94.54% |
| P-glycoprotein inhibitior | - | 0.9740 | 97.40% |
| P-glycoprotein substrate | - | 0.9917 | 99.17% |
| CYP3A4 substrate | - | 0.7607 | 76.07% |
| CYP2C9 substrate | - | 0.7791 | 77.91% |
| CYP2D6 substrate | - | 0.9104 | 91.04% |
| CYP3A4 inhibition | - | 0.9827 | 98.27% |
| CYP2C9 inhibition | - | 0.9368 | 93.68% |
| CYP2C19 inhibition | - | 0.9367 | 93.67% |
| CYP2D6 inhibition | - | 0.9750 | 97.50% |
| CYP1A2 inhibition | - | 0.6664 | 66.64% |
| CYP2C8 inhibition | - | 0.9647 | 96.47% |
| CYP inhibitory promiscuity | - | 0.9287 | 92.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7517 | 75.17% |
| Carcinogenicity (trinary) | Non-required | 0.4301 | 43.01% |
| Eye corrosion | + | 0.8882 | 88.82% |
| Eye irritation | + | 0.9914 | 99.14% |
| Skin irritation | + | 0.7856 | 78.56% |
| Skin corrosion | + | 0.6541 | 65.41% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8532 | 85.32% |
| Micronuclear | + | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.7202 | 72.02% |
| skin sensitisation | - | 0.5579 | 55.79% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | - | 0.5798 | 57.98% |
| Acute Oral Toxicity (c) | III | 0.5195 | 51.95% |
| Estrogen receptor binding | - | 0.9068 | 90.68% |
| Androgen receptor binding | - | 0.7708 | 77.08% |
| Thyroid receptor binding | - | 0.8953 | 89.53% |
| Glucocorticoid receptor binding | - | 0.9415 | 94.15% |
| Aromatase binding | - | 0.8718 | 87.18% |
| PPAR gamma | - | 0.7882 | 78.82% |
| Honey bee toxicity | - | 0.9710 | 97.10% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.5559 | 55.59% |
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 |
|---|---|---|---|---|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 89.26% | 87.67% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.31% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.52% | 95.56% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.89% | 98.95% |
| CHEMBL3807 | P17706 | T-cell protein-tyrosine phosphatase | 82.71% | 93.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 82.52% | 81.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.37% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.56% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.04% | 99.17% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 80.71% | 94.42% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 12273925 |
| LOTUS | LTS0064135 |
| wikiData | Q105276401 |