4-Chloro-7-hydroxy-5-methoxy-2-methylbenzofuran
| Internal ID | 4288ea40-6e2d-4cd9-8a2b-005008180753 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 4-chloro-5-methoxy-2-methyl-1-benzofuran-7-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H9ClO3/c1-5-3-6-9(11)8(13-2)4-7(12)10(6)14-5/h3-4,12H,1-2H3 |
| InChI Key | AGIQVFMPRSNVEO-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C10H9ClO3 |
| Molecular Weight | 212.63 g/mol |
| Exact Mass | 212.0240218 g/mol |
| Topological Polar Surface Area (TPSA) | 42.60 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9960 | 99.60% |
| Caco-2 | + | 0.6373 | 63.73% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Mitochondria | 0.5801 | 58.01% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9230 | 92.30% |
| OATP1B3 inhibitior | + | 0.9443 | 94.43% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.8906 | 89.06% |
| P-glycoprotein inhibitior | - | 0.8987 | 89.87% |
| P-glycoprotein substrate | - | 0.9213 | 92.13% |
| CYP3A4 substrate | - | 0.5080 | 50.80% |
| CYP2C9 substrate | - | 0.8129 | 81.29% |
| CYP2D6 substrate | - | 0.6700 | 67.00% |
| CYP3A4 inhibition | - | 0.7091 | 70.91% |
| CYP2C9 inhibition | - | 0.6507 | 65.07% |
| CYP2C19 inhibition | + | 0.6387 | 63.87% |
| CYP2D6 inhibition | - | 0.8322 | 83.22% |
| CYP1A2 inhibition | + | 0.7886 | 78.86% |
| CYP2C8 inhibition | + | 0.5226 | 52.26% |
| CYP inhibitory promiscuity | + | 0.7503 | 75.03% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7015 | 70.15% |
| Carcinogenicity (trinary) | Danger | 0.3953 | 39.53% |
| Eye corrosion | - | 0.9483 | 94.83% |
| Eye irritation | + | 0.7393 | 73.93% |
| Skin irritation | - | 0.6451 | 64.51% |
| Skin corrosion | - | 0.9276 | 92.76% |
| Ames mutagenesis | - | 0.5900 | 59.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5474 | 54.74% |
| Micronuclear | + | 0.6418 | 64.18% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | - | 0.6527 | 65.27% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5500 | 55.00% |
| Nephrotoxicity | - | 0.5921 | 59.21% |
| Acute Oral Toxicity (c) | III | 0.4599 | 45.99% |
| Estrogen receptor binding | + | 0.7598 | 75.98% |
| Androgen receptor binding | + | 0.6099 | 60.99% |
| Thyroid receptor binding | - | 0.5631 | 56.31% |
| Glucocorticoid receptor binding | - | 0.6161 | 61.61% |
| Aromatase binding | + | 0.6072 | 60.72% |
| PPAR gamma | + | 0.6930 | 69.30% |
| Honey bee toxicity | - | 0.8687 | 86.87% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9359 | 93.59% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 97.49% | 91.11% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.98% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.54% | 95.56% |
| CHEMBL3194 | P02766 | Transthyretin | 88.45% | 90.71% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.15% | 94.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 87.20% | 86.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.78% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.08% | 96.95% |
| CHEMBL1860 | P10827 | Thyroid hormone receptor alpha | 81.13% | 99.15% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 81.12% | 89.62% |
| CHEMBL1163101 | O75460 | Serine/threonine-protein kinase/endoribonuclease IRE1 | 81.04% | 98.11% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 80.47% | 90.24% |
| CHEMBL4016 | P42262 | Glutamate receptor ionotropic, AMPA 2 | 80.10% | 86.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85874669 |
| LOTUS | LTS0106885 |
| wikiData | Q104911797 |