4,5-Dihydroisobenzofuran-1,3-dione
| Internal ID | cd139c50-ebc5-45f0-b7e3-c01d4666254d |
| Taxonomy | Organoheterocyclic compounds > Isobenzofurans |
| IUPAC Name | 4,5-dihydro-2-benzofuran-1,3-dione |
| SMILES (Canonical) | C1CC2=C(C=C1)C(=O)OC2=O |
| SMILES (Isomeric) | C1CC2=C(C=C1)C(=O)OC2=O |
| InChI | InChI=1S/C8H6O3/c9-7-5-3-1-2-4-6(5)8(10)11-7/h1,3H,2,4H2 |
| InChI Key | OCIDWCNTDVLGKP-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) | 0.72 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9966 | 99.66% |
| Caco-2 | + | 0.5187 | 51.87% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.5141 | 51.41% |
| OATP2B1 inhibitior | - | 0.8628 | 86.28% |
| OATP1B1 inhibitior | + | 0.9419 | 94.19% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9615 | 96.15% |
| P-glycoprotein inhibitior | - | 0.9893 | 98.93% |
| P-glycoprotein substrate | - | 0.9875 | 98.75% |
| CYP3A4 substrate | - | 0.6166 | 61.66% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8352 | 83.52% |
| CYP3A4 inhibition | - | 0.9050 | 90.50% |
| CYP2C9 inhibition | - | 0.8692 | 86.92% |
| CYP2C19 inhibition | - | 0.8503 | 85.03% |
| CYP2D6 inhibition | - | 0.9114 | 91.14% |
| CYP1A2 inhibition | - | 0.5236 | 52.36% |
| CYP2C8 inhibition | - | 0.9782 | 97.82% |
| CYP inhibitory promiscuity | - | 0.8718 | 87.18% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9443 | 94.43% |
| Carcinogenicity (trinary) | Non-required | 0.5627 | 56.27% |
| Eye corrosion | + | 0.9709 | 97.09% |
| Eye irritation | + | 0.9877 | 98.77% |
| Skin irritation | + | 0.6218 | 62.18% |
| Skin corrosion | - | 0.7987 | 79.87% |
| Ames mutagenesis | - | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7507 | 75.07% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.7125 | 71.25% |
| skin sensitisation | - | 0.5487 | 54.87% |
| Respiratory toxicity | + | 0.7778 | 77.78% |
| Reproductive toxicity | - | 0.8444 | 84.44% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5290 | 52.90% |
| Acute Oral Toxicity (c) | III | 0.6579 | 65.79% |
| Estrogen receptor binding | - | 0.9534 | 95.34% |
| Androgen receptor binding | - | 0.7685 | 76.85% |
| Thyroid receptor binding | - | 0.8481 | 84.81% |
| Glucocorticoid receptor binding | - | 0.9278 | 92.78% |
| Aromatase binding | - | 0.8143 | 81.43% |
| PPAR gamma | - | 0.7963 | 79.63% |
| Honey bee toxicity | - | 0.9382 | 93.82% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.8954 | 89.54% |
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 | 91.47% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 89.95% | 95.56% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.99% | 90.00% |
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 81.42% | 93.40% |
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