1,1,4,4-Tetrabromo-3-buten-2-ol
| Internal ID | 9aae197d-b8ef-4f5a-8c33-0593ef57b598 |
| Taxonomy | Organohalogen compounds > Halohydrins > Bromohydrins |
| IUPAC Name | 1,1,4,4-tetrabromobut-3-en-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H4Br4O/c5-3(6)1-2(9)4(7)8/h1-2,4,9H |
| InChI Key | ZDAIYBKGMCKLDE-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C4H4Br4O |
| Molecular Weight | 387.69 g/mol |
| Exact Mass | 387.69547 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.09 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9908 | 99.08% |
| Caco-2 | + | 0.5700 | 57.00% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Mitochondria | 0.4387 | 43.87% |
| OATP2B1 inhibitior | - | 0.8659 | 86.59% |
| OATP1B1 inhibitior | + | 0.9435 | 94.35% |
| OATP1B3 inhibitior | + | 0.9542 | 95.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9324 | 93.24% |
| P-glycoprotein inhibitior | - | 0.9709 | 97.09% |
| P-glycoprotein substrate | - | 0.9881 | 98.81% |
| CYP3A4 substrate | - | 0.7377 | 73.77% |
| CYP2C9 substrate | - | 0.6183 | 61.83% |
| CYP2D6 substrate | - | 0.7321 | 73.21% |
| CYP3A4 inhibition | - | 0.8240 | 82.40% |
| CYP2C9 inhibition | - | 0.7304 | 73.04% |
| CYP2C19 inhibition | - | 0.5843 | 58.43% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.5967 | 59.67% |
| CYP2C8 inhibition | - | 0.9606 | 96.06% |
| CYP inhibitory promiscuity | - | 0.7907 | 79.07% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.7686 | 76.86% |
| Carcinogenicity (trinary) | Non-required | 0.4556 | 45.56% |
| Eye corrosion | + | 0.9121 | 91.21% |
| Eye irritation | + | 0.9280 | 92.80% |
| Skin irritation | + | 0.7307 | 73.07% |
| Skin corrosion | + | 0.9167 | 91.67% |
| Ames mutagenesis | + | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7647 | 76.47% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6875 | 68.75% |
| skin sensitisation | + | 0.5000 | 50.00% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7590 | 75.90% |
| Mitochondrial toxicity | - | 0.8250 | 82.50% |
| Nephrotoxicity | + | 0.5487 | 54.87% |
| Acute Oral Toxicity (c) | II | 0.4645 | 46.45% |
| Estrogen receptor binding | - | 0.8392 | 83.92% |
| Androgen receptor binding | - | 0.9372 | 93.72% |
| Thyroid receptor binding | - | 0.6652 | 66.52% |
| Glucocorticoid receptor binding | - | 0.8318 | 83.18% |
| Aromatase binding | - | 0.8440 | 84.40% |
| PPAR gamma | - | 0.7480 | 74.80% |
| Honey bee toxicity | - | 0.6812 | 68.12% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7700 | 77.00% |
| Fish aquatic toxicity | - | 0.3673 | 36.73% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.70% | 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 | 85889526 |
| LOTUS | LTS0151803 |
| wikiData | Q105371934 |