1,1,3,3-Tetrabromoprop-1-ene
| Internal ID | 644245c3-6e07-419d-8433-2103a09b3670 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ketene acetals |
| IUPAC Name | 1,1,3,3-tetrabromoprop-1-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H2Br4/c4-2(5)1-3(6)7/h1-2H |
| InChI Key | QLUXCMXINPJPGY-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C3H2Br4 |
| Molecular Weight | 357.66 g/mol |
| Exact Mass | 357.68490 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.73 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9893 | 98.93% |
| Caco-2 | + | 0.7880 | 78.80% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5693 | 56.93% |
| OATP2B1 inhibitior | - | 0.8671 | 86.71% |
| OATP1B1 inhibitior | + | 0.9508 | 95.08% |
| OATP1B3 inhibitior | + | 0.9547 | 95.47% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8976 | 89.76% |
| P-glycoprotein inhibitior | - | 0.9777 | 97.77% |
| P-glycoprotein substrate | - | 0.9925 | 99.25% |
| CYP3A4 substrate | - | 0.7749 | 77.49% |
| CYP2C9 substrate | - | 0.5824 | 58.24% |
| CYP2D6 substrate | - | 0.7635 | 76.35% |
| CYP3A4 inhibition | - | 0.8702 | 87.02% |
| CYP2C9 inhibition | - | 0.7470 | 74.70% |
| CYP2C19 inhibition | - | 0.7596 | 75.96% |
| CYP2D6 inhibition | - | 0.9354 | 93.54% |
| CYP1A2 inhibition | - | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.9704 | 97.04% |
| CYP inhibitory promiscuity | - | 0.6999 | 69.99% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7417 | 74.17% |
| Carcinogenicity (trinary) | Warning | 0.5592 | 55.92% |
| Eye corrosion | + | 0.7807 | 78.07% |
| Eye irritation | + | 0.9854 | 98.54% |
| Skin irritation | + | 0.8194 | 81.94% |
| Skin corrosion | + | 0.7825 | 78.25% |
| Ames mutagenesis | + | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7848 | 78.48% |
| Micronuclear | - | 0.7600 | 76.00% |
| Hepatotoxicity | + | 0.8375 | 83.75% |
| skin sensitisation | + | 0.6745 | 67.45% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5755 | 57.55% |
| Acute Oral Toxicity (c) | II | 0.5340 | 53.40% |
| Estrogen receptor binding | - | 0.8649 | 86.49% |
| Androgen receptor binding | - | 0.9018 | 90.18% |
| Thyroid receptor binding | - | 0.7455 | 74.55% |
| Glucocorticoid receptor binding | - | 0.9026 | 90.26% |
| Aromatase binding | - | 0.8894 | 88.94% |
| PPAR gamma | - | 0.8371 | 83.71% |
| Honey bee toxicity | - | 0.6359 | 63.59% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9172 | 91.72% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 85845638 |
| LOTUS | LTS0086459 |
| wikiData | Q105223812 |