3-(4-Bromo-3-chloro-4-methylcyclohexyl)-2-methylfuran
| Internal ID | a549e3bf-0331-405c-8349-ae805beebba7 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | 3-(4-bromo-3-chloro-4-methylcyclohexyl)-2-methylfuran |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H16BrClO/c1-8-10(4-6-15-8)9-3-5-12(2,13)11(14)7-9/h4,6,9,11H,3,5,7H2,1-2H3 |
| InChI Key | YTTGLDPFRQUKPQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16BrClO |
| Molecular Weight | 291.61 g/mol |
| Exact Mass | 290.00731 g/mol |
| Topological Polar Surface Area (TPSA) | 13.10 Ų |
| XlogP | 4.00 |
| Atomic LogP (AlogP) | 4.62 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9955 | 99.55% |
| Caco-2 | + | 0.8868 | 88.68% |
| Blood Brain Barrier | + | 0.8021 | 80.21% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Mitochondria | 0.6019 | 60.19% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9283 | 92.83% |
| OATP1B3 inhibitior | + | 0.9435 | 94.35% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8022 | 80.22% |
| P-glycoprotein inhibitior | - | 0.9699 | 96.99% |
| P-glycoprotein substrate | - | 0.8158 | 81.58% |
| CYP3A4 substrate | + | 0.6213 | 62.13% |
| CYP2C9 substrate | - | 0.8032 | 80.32% |
| CYP2D6 substrate | - | 0.7198 | 71.98% |
| CYP3A4 inhibition | - | 0.8654 | 86.54% |
| CYP2C9 inhibition | - | 0.6452 | 64.52% |
| CYP2C19 inhibition | - | 0.5449 | 54.49% |
| CYP2D6 inhibition | - | 0.8670 | 86.70% |
| CYP1A2 inhibition | - | 0.5527 | 55.27% |
| CYP2C8 inhibition | + | 0.5108 | 51.08% |
| CYP inhibitory promiscuity | + | 0.6339 | 63.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6864 | 68.64% |
| Carcinogenicity (trinary) | Non-required | 0.4717 | 47.17% |
| Eye corrosion | - | 0.9023 | 90.23% |
| Eye irritation | - | 0.9713 | 97.13% |
| Skin irritation | - | 0.7586 | 75.86% |
| Skin corrosion | - | 0.9619 | 96.19% |
| Ames mutagenesis | - | 0.7370 | 73.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6618 | 66.18% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5897 | 58.97% |
| skin sensitisation | - | 0.5727 | 57.27% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.5145 | 51.45% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6606 | 66.06% |
| Acute Oral Toxicity (c) | III | 0.4696 | 46.96% |
| Estrogen receptor binding | - | 0.7099 | 70.99% |
| Androgen receptor binding | - | 0.5324 | 53.24% |
| Thyroid receptor binding | - | 0.5991 | 59.91% |
| Glucocorticoid receptor binding | - | 0.5240 | 52.40% |
| Aromatase binding | - | 0.7686 | 76.86% |
| PPAR gamma | - | 0.5746 | 57.46% |
| Honey bee toxicity | - | 0.8564 | 85.64% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.7800 | 78.00% |
| Fish aquatic toxicity | + | 0.9951 | 99.51% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 94.42% | 97.25% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.25% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 89.93% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.50% | 96.09% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.89% | 89.62% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.11% | 94.45% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 84.92% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.58% | 95.89% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.44% | 100.00% |
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 | 73999904 |
| LOTUS | LTS0246209 |
| wikiData | Q105362010 |