2-(3-bromo-4-chloro-4-methylcyclohexyl)-2,6,6-trimethyl-3H-pyran-3-ol
| Internal ID | 6410da6f-c2be-453f-834b-3272202c5c59 |
| Taxonomy | Organohalogen compounds > Alkyl halides > Cyclohexyl halides |
| IUPAC Name | 2-(3-bromo-4-chloro-4-methylcyclohexyl)-2,6,6-trimethyl-3H-pyran-3-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H24BrClO2/c1-13(2)7-6-12(18)15(4,19-13)10-5-8-14(3,17)11(16)9-10/h6-7,10-12,18H,5,8-9H2,1-4H3 |
| InChI Key | SMPLCEQWPNQHKL-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H24BrClO2 |
| Molecular Weight | 351.70 g/mol |
| Exact Mass | 350.06482 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.30 |
| Atomic LogP (AlogP) | 4.03 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9875 | 98.75% |
| Caco-2 | + | 0.7403 | 74.03% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6971 | 69.71% |
| OATP2B1 inhibitior | - | 0.8548 | 85.48% |
| OATP1B1 inhibitior | + | 0.9002 | 90.02% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.7869 | 78.69% |
| P-glycoprotein inhibitior | - | 0.8808 | 88.08% |
| P-glycoprotein substrate | - | 0.8480 | 84.80% |
| CYP3A4 substrate | + | 0.6471 | 64.71% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7673 | 76.73% |
| CYP3A4 inhibition | - | 0.8423 | 84.23% |
| CYP2C9 inhibition | - | 0.6707 | 67.07% |
| CYP2C19 inhibition | - | 0.6581 | 65.81% |
| CYP2D6 inhibition | - | 0.8939 | 89.39% |
| CYP1A2 inhibition | - | 0.8190 | 81.90% |
| CYP2C8 inhibition | - | 0.7907 | 79.07% |
| CYP inhibitory promiscuity | - | 0.6399 | 63.99% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8087 | 80.87% |
| Carcinogenicity (trinary) | Non-required | 0.5696 | 56.96% |
| Eye corrosion | - | 0.9698 | 96.98% |
| Eye irritation | - | 0.9268 | 92.68% |
| Skin irritation | - | 0.6718 | 67.18% |
| Skin corrosion | - | 0.9067 | 90.67% |
| Ames mutagenesis | - | 0.7070 | 70.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5095 | 50.95% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | - | 0.5157 | 51.57% |
| skin sensitisation | - | 0.6582 | 65.82% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.6881 | 68.81% |
| Acute Oral Toxicity (c) | III | 0.6451 | 64.51% |
| Estrogen receptor binding | + | 0.7091 | 70.91% |
| Androgen receptor binding | - | 0.7534 | 75.34% |
| Thyroid receptor binding | + | 0.6375 | 63.75% |
| Glucocorticoid receptor binding | + | 0.7407 | 74.07% |
| Aromatase binding | + | 0.5238 | 52.38% |
| PPAR gamma | - | 0.5143 | 51.43% |
| Honey bee toxicity | - | 0.7456 | 74.56% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9870 | 98.70% |
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 | 96.30% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.89% | 91.11% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 88.71% | 83.82% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.58% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.24% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 86.94% | 97.09% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.25% | 95.89% |
| CHEMBL4478 | Q00975 | Voltage-gated N-type calcium channel alpha-1B subunit | 82.77% | 97.14% |
| CHEMBL1871 | P10275 | Androgen Receptor | 82.36% | 96.43% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.01% | 95.93% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.91% | 100.00% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 80.35% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 14314420 |
| LOTUS | LTS0234240 |
| wikiData | Q105256083 |