(5S,6R)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene
| Internal ID | 49d6f986-99d6-4aee-a83f-185726ac0a17 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl chlorides |
| IUPAC Name | (5S,6R)-8-bromo-1,5,6-trichloro-2-(dichloromethyl)-6-methylocta-1,3,7-triene |
| SMILES (Canonical) | CC(C=CBr)(C(C=CC(=CCl)C(Cl)Cl)Cl)Cl |
| SMILES (Isomeric) | C[C@@](C=CBr)([C@H](C=CC(=CCl)C(Cl)Cl)Cl)Cl |
| InChI | InChI=1S/C10H10BrCl5/c1-10(16,4-5-11)8(13)3-2-7(6-12)9(14)15/h2-6,8-9H,1H3/t8-,10+/m0/s1 |
| InChI Key | WSTOEGOKMOGOKF-WCBMZHEXSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H10BrCl5 |
| Molecular Weight | 387.30 g/mol |
| Exact Mass | 385.83790 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.60 |
| Atomic LogP (AlogP) | 5.98 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9895 | 98.95% |
| Caco-2 | + | 0.7667 | 76.67% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5692 | 56.92% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9035 | 90.35% |
| OATP1B3 inhibitior | + | 0.9512 | 95.12% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.5829 | 58.29% |
| P-glycoprotein inhibitior | - | 0.9457 | 94.57% |
| P-glycoprotein substrate | - | 0.8965 | 89.65% |
| CYP3A4 substrate | - | 0.5205 | 52.05% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.8179 | 81.79% |
| CYP3A4 inhibition | - | 0.8170 | 81.70% |
| CYP2C9 inhibition | - | 0.6857 | 68.57% |
| CYP2C19 inhibition | - | 0.7065 | 70.65% |
| CYP2D6 inhibition | - | 0.9229 | 92.29% |
| CYP1A2 inhibition | - | 0.7668 | 76.68% |
| CYP2C8 inhibition | - | 0.8215 | 82.15% |
| CYP inhibitory promiscuity | - | 0.7179 | 71.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7317 | 73.17% |
| Carcinogenicity (trinary) | Non-required | 0.5047 | 50.47% |
| Eye corrosion | + | 0.5640 | 56.40% |
| Eye irritation | - | 0.7314 | 73.14% |
| Skin irritation | + | 0.7713 | 77.13% |
| Skin corrosion | + | 0.8917 | 89.17% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5259 | 52.59% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | + | 0.8045 | 80.45% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.7979 | 79.79% |
| Nephrotoxicity | + | 0.6569 | 65.69% |
| Acute Oral Toxicity (c) | III | 0.6806 | 68.06% |
| Estrogen receptor binding | - | 0.5531 | 55.31% |
| Androgen receptor binding | - | 0.8637 | 86.37% |
| Thyroid receptor binding | + | 0.5215 | 52.15% |
| Glucocorticoid receptor binding | + | 0.5609 | 56.09% |
| Aromatase binding | - | 0.6247 | 62.47% |
| PPAR gamma | - | 0.5241 | 52.41% |
| Honey bee toxicity | - | 0.5121 | 51.21% |
| Biodegradation | - | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5300 | 53.00% |
| Fish aquatic toxicity | + | 0.9167 | 91.67% |
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 | 92.97% | 89.34% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.57% | 96.09% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 84.45% | 92.29% |
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compound!
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| PubChem | 162984708 |
| LOTUS | LTS0172511 |
| wikiData | Q105312091 |