CID 22185316
| Internal ID | 8007c537-a9b4-4610-832a-72b4b32a94d0 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 1-benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/2C8H6O/c2*1-2-4-8-7(3-1)5-6-9-8/h2*1-6H |
| InChI Key | LLSBIRUUVPUDMV-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H12O2 |
| Molecular Weight | 236.26 g/mol |
| Exact Mass | 236.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 0.00 |
| Atomic LogP (AlogP) | 4.87 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9970 | 99.70% |
| Caco-2 | + | 0.9566 | 95.66% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Plasma membrane | 0.3465 | 34.65% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9460 | 94.60% |
| OATP1B3 inhibitior | + | 0.9626 | 96.26% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8614 | 86.14% |
| P-glycoprotein inhibitior | - | 0.9491 | 94.91% |
| P-glycoprotein substrate | - | 0.9938 | 99.38% |
| CYP3A4 substrate | - | 0.7784 | 77.84% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6725 | 67.25% |
| CYP3A4 inhibition | - | 0.8732 | 87.32% |
| CYP2C9 inhibition | - | 0.8127 | 81.27% |
| CYP2C19 inhibition | + | 0.7137 | 71.37% |
| CYP2D6 inhibition | - | 0.7214 | 72.14% |
| CYP1A2 inhibition | + | 0.8375 | 83.75% |
| CYP2C8 inhibition | - | 0.8815 | 88.15% |
| CYP inhibitory promiscuity | + | 0.6973 | 69.73% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7800 | 78.00% |
| Carcinogenicity (trinary) | Warning | 0.4144 | 41.44% |
| Eye corrosion | - | 0.8818 | 88.18% |
| Eye irritation | + | 0.9973 | 99.73% |
| Skin irritation | + | 0.7574 | 75.74% |
| Skin corrosion | - | 0.9608 | 96.08% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7216 | 72.16% |
| Micronuclear | + | 0.5635 | 56.35% |
| Hepatotoxicity | + | 0.8125 | 81.25% |
| skin sensitisation | + | 0.4886 | 48.86% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | + | 0.6111 | 61.11% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6918 | 69.18% |
| Acute Oral Toxicity (c) | III | 0.7185 | 71.85% |
| Estrogen receptor binding | - | 0.6569 | 65.69% |
| Androgen receptor binding | + | 0.6562 | 65.62% |
| Thyroid receptor binding | - | 0.8220 | 82.20% |
| Glucocorticoid receptor binding | - | 0.8308 | 83.08% |
| Aromatase binding | - | 0.6297 | 62.97% |
| PPAR gamma | - | 0.7694 | 76.94% |
| Honey bee toxicity | - | 0.9098 | 90.98% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.7127 | 71.27% |
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 | 92.40% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.74% | 95.56% |
| CHEMBL240 | Q12809 | HERG | 81.72% | 89.76% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 80.12% | 89.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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