1-(4-Bromo-3,3-dimethylcyclohexyl)-3-methylbicyclo[3.1.0]hexan-3-ol
| Internal ID | 49ba7a2e-33ae-4c8a-ab29-feba591e0258 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | 1-(4-bromo-3,3-dimethylcyclohexyl)-3-methylbicyclo[3.1.0]hexan-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H25BrO/c1-13(2)6-10(4-5-12(13)16)15-8-11(15)7-14(3,17)9-15/h10-12,17H,4-9H2,1-3H3 |
| InChI Key | DFPDSQVEWPQCNC-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H25BrO |
| Molecular Weight | 301.26 g/mol |
| Exact Mass | 300.10888 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.13 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 1-(4-Bromo-3,3-dimethylcyclohexyl)-3-methylbicyclo[3.1.0]hexan-3-ol](https://plantaedb.com/storage/docs/compounds/2023/11/1-4-bromo-33-dimethylcyclohexyl-3-methylbicyclo310hexan-3-ol.jpg "2D Structure of 1-(4-Bromo-3,3-dimethylcyclohexyl)-3-methylbicyclo[3.1.0]hexan-3-ol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.6883 | 68.83% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.4948 | 49.48% |
| OATP2B1 inhibitior | - | 0.8509 | 85.09% |
| OATP1B1 inhibitior | + | 0.9427 | 94.27% |
| OATP1B3 inhibitior | + | 0.9369 | 93.69% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9499 | 94.99% |
| P-glycoprotein inhibitior | - | 0.9378 | 93.78% |
| P-glycoprotein substrate | - | 0.9187 | 91.87% |
| CYP3A4 substrate | + | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.5572 | 55.72% |
| CYP2D6 substrate | - | 0.7395 | 73.95% |
| CYP3A4 inhibition | - | 0.8970 | 89.70% |
| CYP2C9 inhibition | - | 0.6079 | 60.79% |
| CYP2C19 inhibition | - | 0.7799 | 77.99% |
| CYP2D6 inhibition | - | 0.9311 | 93.11% |
| CYP1A2 inhibition | - | 0.7767 | 77.67% |
| CYP2C8 inhibition | - | 0.9381 | 93.81% |
| CYP inhibitory promiscuity | - | 0.8287 | 82.87% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.8072 | 80.72% |
| Carcinogenicity (trinary) | Non-required | 0.5346 | 53.46% |
| Eye corrosion | - | 0.9703 | 97.03% |
| Eye irritation | - | 0.6395 | 63.95% |
| Skin irritation | + | 0.5225 | 52.25% |
| Skin corrosion | - | 0.9142 | 91.42% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5304 | 53.04% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | + | 0.6074 | 60.74% |
| skin sensitisation | - | 0.5983 | 59.83% |
| Respiratory toxicity | + | 0.5333 | 53.33% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.7880 | 78.80% |
| Acute Oral Toxicity (c) | III | 0.6245 | 62.45% |
| Estrogen receptor binding | + | 0.6518 | 65.18% |
| Androgen receptor binding | - | 0.5549 | 55.49% |
| Thyroid receptor binding | + | 0.6421 | 64.21% |
| Glucocorticoid receptor binding | + | 0.6111 | 61.11% |
| Aromatase binding | - | 0.5391 | 53.91% |
| PPAR gamma | - | 0.7272 | 72.72% |
| Honey bee toxicity | - | 0.8815 | 88.15% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 | 92.84% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.98% | 97.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 86.02% | 83.82% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 83.80% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 83.61% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.87% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.87% | 94.45% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.85% | 97.25% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 80.55% | 82.69% |
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| PubChem | 163038556 |
| LOTUS | LTS0213425 |
| wikiData | Q104978156 |