3a,4-Dihydro-2-benzofuran-1,3-dione
| Internal ID | 3d0d3e33-076c-4930-b612-dbf289e15a1d |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | 3a,4-dihydro-2-benzofuran-1,3-dione |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1-3,6H,4H2 |
| InChI Key | LCMVWZCQKTZBFZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H6O3 |
| Molecular Weight | 150.13 g/mol |
| Exact Mass | 150.031694049 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.57 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.6771 | 67.71% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.4532 | 45.32% |
| OATP2B1 inhibitior | - | 0.8634 | 86.34% |
| OATP1B1 inhibitior | + | 0.9430 | 94.30% |
| OATP1B3 inhibitior | + | 0.9650 | 96.50% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9470 | 94.70% |
| P-glycoprotein inhibitior | - | 0.9913 | 99.13% |
| P-glycoprotein substrate | - | 0.9708 | 97.08% |
| CYP3A4 substrate | - | 0.6165 | 61.65% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8657 | 86.57% |
| CYP3A4 inhibition | - | 0.9246 | 92.46% |
| CYP2C9 inhibition | - | 0.8860 | 88.60% |
| CYP2C19 inhibition | - | 0.8617 | 86.17% |
| CYP2D6 inhibition | - | 0.9302 | 93.02% |
| CYP1A2 inhibition | - | 0.6297 | 62.97% |
| CYP2C8 inhibition | - | 0.9539 | 95.39% |
| CYP inhibitory promiscuity | - | 0.8414 | 84.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9162 | 91.62% |
| Carcinogenicity (trinary) | Non-required | 0.5564 | 55.64% |
| Eye corrosion | + | 0.9615 | 96.15% |
| Eye irritation | + | 0.9882 | 98.82% |
| Skin irritation | + | 0.7186 | 71.86% |
| Skin corrosion | - | 0.6826 | 68.26% |
| Ames mutagenesis | - | 0.5300 | 53.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7755 | 77.55% |
| Micronuclear | + | 0.5059 | 50.59% |
| Hepatotoxicity | + | 0.6327 | 63.27% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | - | 0.8222 | 82.22% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6255 | 62.55% |
| Acute Oral Toxicity (c) | III | 0.6524 | 65.24% |
| Estrogen receptor binding | - | 0.9129 | 91.29% |
| Androgen receptor binding | - | 0.6482 | 64.82% |
| Thyroid receptor binding | - | 0.8536 | 85.36% |
| Glucocorticoid receptor binding | - | 0.8959 | 89.59% |
| Aromatase binding | - | 0.7608 | 76.08% |
| PPAR gamma | - | 0.7559 | 75.59% |
| Honey bee toxicity | - | 0.8788 | 87.88% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 0.9396 | 93.96% |
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 | 93.41% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.55% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 86.72% | 99.23% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.71% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.55% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.08% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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