2-Methylfuran-2-ol
| Internal ID | 534d9401-8542-46d9-bdcc-f84d1697196a |
| Taxonomy | Organoheterocyclic compounds > Dihydrofurans |
| IUPAC Name | 2-methyl-3H-furan-2-ol |
| SMILES (Canonical) | CC1(CC=CO1)O |
| SMILES (Isomeric) | CC1(CC=CO1)O |
| InChI | InChI=1S/C5H8O2/c1-5(6)3-2-4-7-5/h2,4,6H,3H2,1H3 |
| InChI Key | CKISTVZVBFBSQM-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C5H8O2 |
| Molecular Weight | 100.12 g/mol |
| Exact Mass | 100.052429494 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 0.50 |
| Atomic LogP (AlogP) | 0.63 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| SCHEMBL527910 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9861 | 98.61% |
| Caco-2 | + | 0.8565 | 85.65% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.4769 | 47.69% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9557 | 95.57% |
| OATP1B3 inhibitior | + | 0.9557 | 95.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9214 | 92.14% |
| P-glycoprotein inhibitior | - | 0.9824 | 98.24% |
| P-glycoprotein substrate | - | 0.9852 | 98.52% |
| CYP3A4 substrate | - | 0.6837 | 68.37% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8085 | 80.85% |
| CYP3A4 inhibition | - | 0.9789 | 97.89% |
| CYP2C9 inhibition | - | 0.9397 | 93.97% |
| CYP2C19 inhibition | - | 0.8422 | 84.22% |
| CYP2D6 inhibition | - | 0.9653 | 96.53% |
| CYP1A2 inhibition | - | 0.8595 | 85.95% |
| CYP2C8 inhibition | - | 0.9757 | 97.57% |
| CYP inhibitory promiscuity | - | 0.9483 | 94.83% |
| UGT catelyzed | + | 0.9000 | 90.00% |
| Carcinogenicity (binary) | - | 0.8052 | 80.52% |
| Carcinogenicity (trinary) | Non-required | 0.4141 | 41.41% |
| Eye corrosion | + | 0.5837 | 58.37% |
| Eye irritation | + | 0.9602 | 96.02% |
| Skin irritation | + | 0.6846 | 68.46% |
| Skin corrosion | - | 0.5097 | 50.97% |
| Ames mutagenesis | - | 0.5754 | 57.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8391 | 83.91% |
| Micronuclear | - | 0.7200 | 72.00% |
| Hepatotoxicity | + | 0.8250 | 82.50% |
| skin sensitisation | + | 0.5931 | 59.31% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.6023 | 60.23% |
| Acute Oral Toxicity (c) | III | 0.6772 | 67.72% |
| Estrogen receptor binding | - | 0.9260 | 92.60% |
| Androgen receptor binding | - | 0.8476 | 84.76% |
| Thyroid receptor binding | - | 0.8956 | 89.56% |
| Glucocorticoid receptor binding | - | 0.8408 | 84.08% |
| Aromatase binding | - | 0.9236 | 92.36% |
| PPAR gamma | - | 0.9237 | 92.37% |
| Honey bee toxicity | - | 0.9683 | 96.83% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | - | 0.6800 | 68.00% |
| Fish aquatic toxicity | - | 0.7832 | 78.32% |
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 | 89.54% | 91.11% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 89.24% | 89.63% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.32% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.17% | 96.09% |
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 | 66714850 |
| LOTUS | LTS0275973 |
| wikiData | Q104962397 |