4,6-dibromo-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran
| Internal ID | 1840983a-8e2f-44a7-97f7-8cf5d4f43309 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | 4,6-dibromo-5,5-dimethyl-4,6,7,7a-tetrahydro-2H-1-benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14Br2O/c1-10(2)8(11)5-7-6(9(10)12)3-4-13-7/h3,7-9H,4-5H2,1-2H3 |
| InChI Key | CIGWZTJWFIZJFC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14Br2O |
| Molecular Weight | 310.03 g/mol |
| Exact Mass | 309.93909 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.27 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.5750 | 57.50% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5006 | 50.06% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.8988 | 89.88% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9509 | 95.09% |
| P-glycoprotein inhibitior | - | 0.9497 | 94.97% |
| P-glycoprotein substrate | - | 0.9460 | 94.60% |
| CYP3A4 substrate | - | 0.5101 | 51.01% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7396 | 73.96% |
| CYP3A4 inhibition | - | 0.9147 | 91.47% |
| CYP2C9 inhibition | - | 0.6339 | 63.39% |
| CYP2C19 inhibition | - | 0.5759 | 57.59% |
| CYP2D6 inhibition | - | 0.8889 | 88.89% |
| CYP1A2 inhibition | - | 0.6135 | 61.35% |
| CYP2C8 inhibition | - | 0.8886 | 88.86% |
| CYP inhibitory promiscuity | + | 0.6307 | 63.07% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7362 | 73.62% |
| Carcinogenicity (trinary) | Non-required | 0.5242 | 52.42% |
| Eye corrosion | - | 0.9388 | 93.88% |
| Eye irritation | + | 0.6968 | 69.68% |
| Skin irritation | - | 0.6815 | 68.15% |
| Skin corrosion | - | 0.9164 | 91.64% |
| Ames mutagenesis | - | 0.5500 | 55.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3722 | 37.22% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | - | 0.5351 | 53.51% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7892 | 78.92% |
| Acute Oral Toxicity (c) | III | 0.4729 | 47.29% |
| Estrogen receptor binding | - | 0.7843 | 78.43% |
| Androgen receptor binding | - | 0.7319 | 73.19% |
| Thyroid receptor binding | - | 0.7592 | 75.92% |
| Glucocorticoid receptor binding | - | 0.7997 | 79.97% |
| Aromatase binding | - | 0.9125 | 91.25% |
| PPAR gamma | - | 0.7426 | 74.26% |
| Honey bee toxicity | - | 0.6847 | 68.47% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9883 | 98.83% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 90.91% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.07% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 88.07% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.49% | 100.00% |
| CHEMBL4051 | P13569 | Cystic fibrosis transmembrane conductance regulator | 82.06% | 95.71% |
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.47% | 83.57% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23424830 |
| LOTUS | LTS0110987 |
| wikiData | Q104959792 |