1,4,6-Tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol
| Internal ID | a3ab70a3-a5ac-4eae-b336-5d2bdbfa305a |
| Taxonomy | Organohalogen compounds > Halohydrins > Chlorohydrins |
| IUPAC Name | 1,4,6-tribromo-3,7-dichloro-3,7-dimethyloctan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H17Br3Cl2O/c1-9(2,14)6(12)4-7(13)10(3,15)8(16)5-11/h6-8,16H,4-5H2,1-3H3 |
| InChI Key | XFGLYIOWLVXLGD-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H17Br3Cl2O |
| Molecular Weight | 463.90 g/mol |
| Exact Mass | 461.81861 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.67 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | - | 0.6468 | 64.68% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.6325 | 63.25% |
| OATP2B1 inhibitior | - | 0.8580 | 85.80% |
| OATP1B1 inhibitior | + | 0.9190 | 91.90% |
| OATP1B3 inhibitior | + | 0.9506 | 95.06% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.8098 | 80.98% |
| P-glycoprotein inhibitior | - | 0.9298 | 92.98% |
| P-glycoprotein substrate | - | 0.8838 | 88.38% |
| CYP3A4 substrate | - | 0.5689 | 56.89% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.7152 | 71.52% |
| CYP3A4 inhibition | - | 0.9354 | 93.54% |
| CYP2C9 inhibition | - | 0.7822 | 78.22% |
| CYP2C19 inhibition | - | 0.6123 | 61.23% |
| CYP2D6 inhibition | - | 0.8968 | 89.68% |
| CYP1A2 inhibition | - | 0.8050 | 80.50% |
| CYP2C8 inhibition | - | 0.9683 | 96.83% |
| CYP inhibitory promiscuity | - | 0.8640 | 86.40% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.6117 | 61.17% |
| Carcinogenicity (trinary) | Non-required | 0.7171 | 71.71% |
| Eye corrosion | + | 0.5273 | 52.73% |
| Eye irritation | - | 0.8392 | 83.92% |
| Skin irritation | + | 0.7455 | 74.55% |
| Skin corrosion | - | 0.5516 | 55.16% |
| Ames mutagenesis | + | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5586 | 55.86% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.9000 | 90.00% |
| skin sensitisation | + | 0.6506 | 65.06% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7875 | 78.75% |
| Nephrotoxicity | + | 0.4748 | 47.48% |
| Acute Oral Toxicity (c) | III | 0.8023 | 80.23% |
| Estrogen receptor binding | - | 0.7334 | 73.34% |
| Androgen receptor binding | - | 0.8369 | 83.69% |
| Thyroid receptor binding | + | 0.5179 | 51.79% |
| Glucocorticoid receptor binding | + | 0.5382 | 53.82% |
| Aromatase binding | - | 0.5952 | 59.52% |
| PPAR gamma | - | 0.6339 | 63.39% |
| Honey bee toxicity | - | 0.7856 | 78.56% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6900 | 69.00% |
| Fish aquatic toxicity | - | 0.4688 | 46.88% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.51% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.45% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.94% | 96.09% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.03% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 85.64% | 92.29% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.50% | 97.29% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 83.29% | 85.94% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.29% | 87.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 82.97% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 23427006 |
| LOTUS | LTS0235094 |
| wikiData | Q105327014 |