4-(2-Chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol
| Internal ID | bfd399f6-e250-4888-bd3b-602f68e7a066 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Secondary alcohols |
| IUPAC Name | 4-(2-chloroethylidene)-6,6-dimethylcyclohex-2-en-1-ol |
| SMILES (Canonical) | CC1(CC(=CCCl)C=CC1O)C |
| SMILES (Isomeric) | CC1(CC(=CCCl)C=CC1O)C |
| InChI | InChI=1S/C10H15ClO/c1-10(2)7-8(5-6-11)3-4-9(10)12/h3-5,9,12H,6-7H2,1-2H3 |
| InChI Key | BWDHVVRXGNZMSK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H15ClO |
| Molecular Weight | 186.68 g/mol |
| Exact Mass | 186.0811428 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 2.10 |
| Atomic LogP (AlogP) | 2.50 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9951 | 99.51% |
| Caco-2 | + | 0.9564 | 95.64% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Mitochondria | 0.7525 | 75.25% |
| OATP2B1 inhibitior | - | 0.8569 | 85.69% |
| OATP1B1 inhibitior | + | 0.8520 | 85.20% |
| OATP1B3 inhibitior | + | 0.9482 | 94.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9339 | 93.39% |
| P-glycoprotein inhibitior | - | 0.9810 | 98.10% |
| P-glycoprotein substrate | - | 0.8881 | 88.81% |
| CYP3A4 substrate | + | 0.5275 | 52.75% |
| CYP2C9 substrate | - | 0.8194 | 81.94% |
| CYP2D6 substrate | - | 0.7784 | 77.84% |
| CYP3A4 inhibition | - | 0.5690 | 56.90% |
| CYP2C9 inhibition | - | 0.7575 | 75.75% |
| CYP2C19 inhibition | - | 0.6313 | 63.13% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.7933 | 79.33% |
| CYP2C8 inhibition | - | 0.8940 | 89.40% |
| CYP inhibitory promiscuity | - | 0.7294 | 72.94% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6449 | 64.49% |
| Carcinogenicity (trinary) | Non-required | 0.5875 | 58.75% |
| Eye corrosion | - | 0.6679 | 66.79% |
| Eye irritation | + | 0.5885 | 58.85% |
| Skin irritation | - | 0.5368 | 53.68% |
| Skin corrosion | + | 0.5753 | 57.53% |
| Ames mutagenesis | + | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5814 | 58.14% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5750 | 57.50% |
| skin sensitisation | + | 0.8105 | 81.05% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | - | 0.5556 | 55.56% |
| Mitochondrial toxicity | - | 0.7375 | 73.75% |
| Nephrotoxicity | + | 0.6543 | 65.43% |
| Acute Oral Toxicity (c) | III | 0.6975 | 69.75% |
| Estrogen receptor binding | - | 0.9506 | 95.06% |
| Androgen receptor binding | - | 0.9267 | 92.67% |
| Thyroid receptor binding | - | 0.7943 | 79.43% |
| Glucocorticoid receptor binding | - | 0.7132 | 71.32% |
| Aromatase binding | - | 0.9313 | 93.13% |
| PPAR gamma | - | 0.7983 | 79.83% |
| Honey bee toxicity | - | 0.9155 | 91.55% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9817 | 98.17% |
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 | 97.73% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.99% | 96.09% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 89.29% | 94.45% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.06% | 98.95% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 85.42% | 90.24% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.65% | 94.73% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 83.28% | 90.00% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 82.40% | 97.25% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.83% | 90.17% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 80.71% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73799039 |
| LOTUS | LTS0263267 |
| wikiData | Q104947128 |