(2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane
| Internal ID | 5ac028f8-ba83-42c5-8455-ed20d9dc683b |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane |
| SMILES (Canonical) | CC1(C(CC(C(=CCBr)C1Cl)Cl)Br)C |
| SMILES (Isomeric) | CC1([C@H](C[C@@H](/C(=C\CBr)/[C@@H]1Cl)Cl)Br)C |
| InChI | InChI=1S/C10H14Br2Cl2/c1-10(2)8(12)5-7(13)6(3-4-11)9(10)14/h3,7-9H,4-5H2,1-2H3/b6-3+/t7-,8-,9-/m0/s1 |
| InChI Key | WBDRSOKGNBUNSZ-AFEQIJMISA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C10H14Br2Cl2 |
| Molecular Weight | 364.93 g/mol |
| Exact Mass | 363.88188 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.10 |
| Atomic LogP (AlogP) | 4.72 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 67237-02-9 |
| RefChem:928095 |
| (2S,3E,4S,6S)-6-bromo-3-(2-bromoethylidene)-2,4-dichloro-1,1-dimethylcyclohexane |
| Cyclohexane, 1-bromo-4-(2-bromoethylidene)-3,5-dichloro-2,2-dimethyl-, (1alpha,3beta,4E,5beta)-(+)- |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.7215 | 72.15% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.4991 | 49.91% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.8927 | 89.27% |
| OATP1B3 inhibitior | + | 0.9082 | 90.82% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.8558 | 85.58% |
| P-glycoprotein inhibitior | - | 0.9300 | 93.00% |
| P-glycoprotein substrate | - | 0.8933 | 89.33% |
| CYP3A4 substrate | + | 0.5391 | 53.91% |
| CYP2C9 substrate | - | 0.5957 | 59.57% |
| CYP2D6 substrate | - | 0.7825 | 78.25% |
| CYP3A4 inhibition | - | 0.8279 | 82.79% |
| CYP2C9 inhibition | - | 0.6152 | 61.52% |
| CYP2C19 inhibition | - | 0.5598 | 55.98% |
| CYP2D6 inhibition | - | 0.8812 | 88.12% |
| CYP1A2 inhibition | - | 0.7077 | 70.77% |
| CYP2C8 inhibition | - | 0.8827 | 88.27% |
| CYP inhibitory promiscuity | + | 0.5000 | 50.00% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5352 | 53.52% |
| Carcinogenicity (trinary) | Non-required | 0.6225 | 62.25% |
| Eye corrosion | - | 0.5988 | 59.88% |
| Eye irritation | + | 0.8010 | 80.10% |
| Skin irritation | + | 0.5746 | 57.46% |
| Skin corrosion | + | 0.5500 | 55.00% |
| Ames mutagenesis | - | 0.5200 | 52.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6600 | 66.00% |
| Micronuclear | - | 0.8900 | 89.00% |
| Hepatotoxicity | + | 0.6051 | 60.51% |
| skin sensitisation | + | 0.7440 | 74.40% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.5111 | 51.11% |
| Mitochondrial toxicity | - | 0.7539 | 75.39% |
| Nephrotoxicity | + | 0.5768 | 57.68% |
| Acute Oral Toxicity (c) | III | 0.6100 | 61.00% |
| Estrogen receptor binding | - | 0.6614 | 66.14% |
| Androgen receptor binding | - | 0.6607 | 66.07% |
| Thyroid receptor binding | - | 0.5958 | 59.58% |
| Glucocorticoid receptor binding | - | 0.5447 | 54.47% |
| Aromatase binding | - | 0.8851 | 88.51% |
| PPAR gamma | - | 0.6377 | 63.77% |
| Honey bee toxicity | - | 0.6118 | 61.18% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 | 94.31% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.44% | 89.63% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.93% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.53% | 97.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 84.79% | 95.56% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.52% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 83.43% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.92% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 6455437 |
| LOTUS | LTS0060893 |
| wikiData | Q104400221 |