(3S,6R,7aS)-6-bromo-3-chloro-5,5-dimethyl-3,6,7,7a-tetrahydro-2H-1-benzofuran
| Internal ID | 05f7178e-5b8b-44ca-91b9-5e61bab96507 |
| Taxonomy | Organoheterocyclic compounds > Benzofurans |
| IUPAC Name | (3S,6R,7aS)-6-bromo-3-chloro-5,5-dimethyl-3,6,7,7a-tetrahydro-2H-1-benzofuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14BrClO/c1-10(2)4-6-7(12)5-13-8(6)3-9(10)11/h4,7-9H,3,5H2,1-2H3/t7-,8+,9-/m1/s1 |
| InChI Key | IZRFVDARYRVGND-HRDYMLBCSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H14BrClO |
| Molecular Weight | 265.57 g/mol |
| Exact Mass | 263.99166 g/mol |
| Topological Polar Surface Area (TPSA) | 9.20 Ų |
| XlogP | 2.60 |
| Atomic LogP (AlogP) | 3.11 |
| H-Bond Acceptor | 1 |
| 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 | + | 0.6848 | 68.48% |
| Blood Brain Barrier | + | 0.8021 | 80.21% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4924 | 49.24% |
| OATP2B1 inhibitior | - | 0.8565 | 85.65% |
| OATP1B1 inhibitior | + | 0.9068 | 90.68% |
| OATP1B3 inhibitior | + | 0.9488 | 94.88% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9299 | 92.99% |
| P-glycoprotein inhibitior | - | 0.9401 | 94.01% |
| P-glycoprotein substrate | - | 0.9093 | 90.93% |
| CYP3A4 substrate | + | 0.5561 | 55.61% |
| CYP2C9 substrate | - | 0.8052 | 80.52% |
| CYP2D6 substrate | - | 0.7601 | 76.01% |
| CYP3A4 inhibition | - | 0.9029 | 90.29% |
| CYP2C9 inhibition | - | 0.6494 | 64.94% |
| CYP2C19 inhibition | - | 0.5491 | 54.91% |
| CYP2D6 inhibition | - | 0.8874 | 88.74% |
| CYP1A2 inhibition | - | 0.6063 | 60.63% |
| CYP2C8 inhibition | - | 0.8780 | 87.80% |
| CYP inhibitory promiscuity | + | 0.6355 | 63.55% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7162 | 71.62% |
| Carcinogenicity (trinary) | Non-required | 0.5485 | 54.85% |
| Eye corrosion | - | 0.9400 | 94.00% |
| Eye irritation | + | 0.5502 | 55.02% |
| Skin irritation | - | 0.6635 | 66.35% |
| Skin corrosion | - | 0.8844 | 88.44% |
| Ames mutagenesis | + | 0.6400 | 64.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6772 | 67.72% |
| Micronuclear | - | 0.8100 | 81.00% |
| Hepatotoxicity | + | 0.6375 | 63.75% |
| skin sensitisation | - | 0.5473 | 54.73% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.7794 | 77.94% |
| Acute Oral Toxicity (c) | III | 0.4051 | 40.51% |
| Estrogen receptor binding | - | 0.6858 | 68.58% |
| Androgen receptor binding | - | 0.7853 | 78.53% |
| Thyroid receptor binding | - | 0.6766 | 67.66% |
| Glucocorticoid receptor binding | - | 0.6020 | 60.20% |
| Aromatase binding | - | 0.9166 | 91.66% |
| PPAR gamma | - | 0.6268 | 62.68% |
| Honey bee toxicity | - | 0.4767 | 47.67% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9891 | 98.91% |
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 | 89.76% | 91.11% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.99% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.78% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.59% | 95.56% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.63% | 97.09% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 80.27% | 97.14% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 163017184 |
| LOTUS | LTS0006722 |
| wikiData | Q105123411 |