(5S,6R)-2-(Dichloromethyl)-5,6-dichloro-6-methyl-1,3,7-octatriene
| Internal ID | a5fd84fb-6e0e-4409-9fd4-b64637e7a068 |
| Taxonomy | Organohalogen compounds > Organochlorides |
| IUPAC Name | (3E,5S,6R)-5,6-dichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene |
| SMILES (Canonical) | CC(C=C)(C(C=CC(=C)C(Cl)Cl)Cl)Cl |
| SMILES (Isomeric) | C[C@@](C=C)([C@H](/C=C/C(=C)C(Cl)Cl)Cl)Cl |
| InChI | InChI=1S/C10H12Cl4/c1-4-10(3,14)8(11)6-5-7(2)9(12)13/h4-6,8-9H,1-2H2,3H3/b6-5+/t8-,10+/m0/s1 |
| InChI Key | JSBDRUVJCSYKJL-DBYMRJOZSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H12Cl4 |
| Molecular Weight | 274.00 g/mol |
| Exact Mass | 273.966361 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.00 |
| Atomic LogP (AlogP) | 4.69 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9873 | 98.73% |
| Caco-2 | + | 0.7043 | 70.43% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5329 | 53.29% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.7340 | 73.40% |
| P-glycoprotein inhibitior | - | 0.9502 | 95.02% |
| P-glycoprotein substrate | - | 0.9360 | 93.60% |
| CYP3A4 substrate | - | 0.5646 | 56.46% |
| CYP2C9 substrate | - | 0.6048 | 60.48% |
| CYP2D6 substrate | - | 0.8043 | 80.43% |
| CYP3A4 inhibition | - | 0.7778 | 77.78% |
| CYP2C9 inhibition | - | 0.7785 | 77.85% |
| CYP2C19 inhibition | - | 0.7067 | 70.67% |
| CYP2D6 inhibition | - | 0.9305 | 93.05% |
| CYP1A2 inhibition | - | 0.7861 | 78.61% |
| CYP2C8 inhibition | - | 0.8720 | 87.20% |
| CYP inhibitory promiscuity | - | 0.7783 | 77.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7439 | 74.39% |
| Carcinogenicity (trinary) | Non-required | 0.5981 | 59.81% |
| Eye corrosion | + | 0.7249 | 72.49% |
| Eye irritation | - | 0.7070 | 70.70% |
| Skin irritation | + | 0.7280 | 72.80% |
| Skin corrosion | + | 0.6661 | 66.61% |
| Ames mutagenesis | + | 0.6000 | 60.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4358 | 43.58% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8139 | 81.39% |
| Respiratory toxicity | - | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8305 | 83.05% |
| Nephrotoxicity | + | 0.8237 | 82.37% |
| Acute Oral Toxicity (c) | III | 0.8178 | 81.78% |
| Estrogen receptor binding | - | 0.8057 | 80.57% |
| Androgen receptor binding | - | 0.8272 | 82.72% |
| Thyroid receptor binding | - | 0.5811 | 58.11% |
| Glucocorticoid receptor binding | - | 0.6425 | 64.25% |
| Aromatase binding | - | 0.7900 | 79.00% |
| PPAR gamma | - | 0.5902 | 59.02% |
| Honey bee toxicity | - | 0.4684 | 46.84% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | + | 0.9525 | 95.25% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 83.47% | 91.49% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 80.30% | 97.25% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.12% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23247404 |
| LOTUS | LTS0110439 |
| wikiData | Q105134238 |