1,5,6-Trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
| Internal ID | 9a1366f7-056f-4033-acdb-99532e597da1 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | 1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H11Cl5/c1-3-10(2,15)8(12)5-4-7(6-11)9(13)14/h3-6,8-9H,1H2,2H3 |
| InChI Key | MJXNFVWOGHDQLN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11Cl5 |
| Molecular Weight | 308.50 g/mol |
| Exact Mass | 307.927389 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 5.26 |
| 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 | + | 0.7310 | 73.10% |
| 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 | + | 0.9042 | 90.42% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.5763 | 57.63% |
| P-glycoprotein inhibitior | - | 0.9534 | 95.34% |
| P-glycoprotein substrate | - | 0.9233 | 92.33% |
| CYP3A4 substrate | - | 0.5467 | 54.67% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8135 | 81.35% |
| 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 | - | 0.8492 | 84.92% |
| 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 | - | 0.6811 | 68.11% |
| Skin irritation | + | 0.7280 | 72.80% |
| Skin corrosion | + | 0.6661 | 66.61% |
| Ames mutagenesis | + | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5759 | 57.59% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.7375 | 73.75% |
| skin sensitisation | + | 0.8139 | 81.39% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.8305 | 83.05% |
| Nephrotoxicity | + | 0.6706 | 67.06% |
| Acute Oral Toxicity (c) | III | 0.8178 | 81.78% |
| Estrogen receptor binding | - | 0.6118 | 61.18% |
| Androgen receptor binding | - | 0.8484 | 84.84% |
| Thyroid receptor binding | - | 0.5249 | 52.49% |
| Glucocorticoid receptor binding | - | 0.5605 | 56.05% |
| Aromatase binding | - | 0.7301 | 73.01% |
| PPAR gamma | - | 0.5000 | 50.00% |
| Honey bee toxicity | + | 0.6191 | 61.91% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.89% | 89.34% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.54% | 83.82% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 82.01% | 92.29% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.49% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73314129 |
| LOTUS | LTS0065321 |
| wikiData | Q105165723 |