Tetrabromo-2-nonanol
| Internal ID | 4fa1e04e-c63b-4e6b-b4da-4891f31e90b7 |
| Taxonomy | Organohalogen compounds > Halohydrins > Bromohydrins |
| IUPAC Name | 1,1,1,2-tetrabromononan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H16Br4O/c1-2-3-4-5-6-7-8(10,14)9(11,12)13/h14H,2-7H2,1H3 |
| InChI Key | ISIJFIHKBSPWOD-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H16Br4O |
| Molecular Weight | 459.84 g/mol |
| Exact Mass | 459.78937 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 6.10 |
| Atomic LogP (AlogP) | 5.27 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9896 | 98.96% |
| Caco-2 | + | 0.9173 | 91.73% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | - | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.5665 | 56.65% |
| OATP2B1 inhibitior | - | 0.8507 | 85.07% |
| OATP1B1 inhibitior | + | 0.9028 | 90.28% |
| OATP1B3 inhibitior | + | 0.9177 | 91.77% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9185 | 91.85% |
| P-glycoprotein inhibitior | - | 0.9665 | 96.65% |
| P-glycoprotein substrate | - | 0.9133 | 91.33% |
| CYP3A4 substrate | - | 0.6781 | 67.81% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7888 | 78.88% |
| CYP3A4 inhibition | - | 0.8802 | 88.02% |
| CYP2C9 inhibition | - | 0.7742 | 77.42% |
| CYP2C19 inhibition | - | 0.7538 | 75.38% |
| CYP2D6 inhibition | - | 0.8881 | 88.81% |
| CYP1A2 inhibition | + | 0.6994 | 69.94% |
| CYP2C8 inhibition | - | 0.8437 | 84.37% |
| CYP inhibitory promiscuity | - | 0.7864 | 78.64% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.6345 | 63.45% |
| Carcinogenicity (trinary) | Non-required | 0.6517 | 65.17% |
| Eye corrosion | + | 0.5531 | 55.31% |
| Eye irritation | + | 0.9369 | 93.69% |
| Skin irritation | + | 0.5838 | 58.38% |
| Skin corrosion | - | 0.5696 | 56.96% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7402 | 74.02% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5321 | 53.21% |
| skin sensitisation | + | 0.8815 | 88.15% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6073 | 60.73% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.5803 | 58.03% |
| Acute Oral Toxicity (c) | III | 0.6709 | 67.09% |
| Estrogen receptor binding | - | 0.8078 | 80.78% |
| Androgen receptor binding | - | 0.7965 | 79.65% |
| Thyroid receptor binding | - | 0.6702 | 67.02% |
| Glucocorticoid receptor binding | - | 0.6976 | 69.76% |
| Aromatase binding | - | 0.7829 | 78.29% |
| PPAR gamma | - | 0.7356 | 73.56% |
| Honey bee toxicity | - | 0.9931 | 99.31% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.8665 | 86.65% |
| Fish aquatic toxicity | + | 0.9080 | 90.80% |
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 |
|---|---|---|---|---|
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 96.76% | 85.94% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.01% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.29% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 92.42% | 89.63% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.38% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.50% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 88.56% | 94.73% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.48% | 97.79% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.92% | 99.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 85.14% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.78% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.03% | 91.81% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 83.54% | 99.43% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 83.50% | 90.24% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 82.93% | 94.01% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.14% | 100.00% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 80.25% | 92.68% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 20847752 |
| LOTUS | LTS0276303 |
| wikiData | Q105119549 |