1,3,3-Tribromo-1-iodoprop-1-ene
| Internal ID | b24f4cb0-d5c5-4a03-841a-19fc18e61f74 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ketene acetals |
| IUPAC Name | 1,3,3-tribromo-1-iodoprop-1-ene |
| SMILES (Canonical) | C(=C(Br)I)C(Br)Br |
| SMILES (Isomeric) | C(=C(Br)I)C(Br)Br |
| InChI | InChI=1S/C3H2Br3I/c4-2(5)1-3(6)7/h1-2H |
| InChI Key | VRGQVTFBMFQTIH-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H2Br3I |
| Molecular Weight | 404.66 g/mol |
| Exact Mass | 403.67309 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.77 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9819 | 98.19% |
| Caco-2 | + | 0.8068 | 80.68% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5514 | 55.14% |
| OATP2B1 inhibitior | - | 0.8679 | 86.79% |
| OATP1B1 inhibitior | + | 0.9377 | 93.77% |
| OATP1B3 inhibitior | + | 0.9530 | 95.30% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9039 | 90.39% |
| P-glycoprotein inhibitior | - | 0.9800 | 98.00% |
| P-glycoprotein substrate | - | 0.9915 | 99.15% |
| CYP3A4 substrate | - | 0.7487 | 74.87% |
| CYP2C9 substrate | - | 0.5856 | 58.56% |
| CYP2D6 substrate | - | 0.7750 | 77.50% |
| CYP3A4 inhibition | - | 0.8147 | 81.47% |
| CYP2C9 inhibition | - | 0.7209 | 72.09% |
| CYP2C19 inhibition | - | 0.7444 | 74.44% |
| CYP2D6 inhibition | - | 0.9151 | 91.51% |
| CYP1A2 inhibition | - | 0.5669 | 56.69% |
| CYP2C8 inhibition | - | 0.9652 | 96.52% |
| CYP inhibitory promiscuity | - | 0.6885 | 68.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7417 | 74.17% |
| Carcinogenicity (trinary) | Warning | 0.4626 | 46.26% |
| Eye corrosion | + | 0.4623 | 46.23% |
| Eye irritation | + | 0.9004 | 90.04% |
| Skin irritation | + | 0.7989 | 79.89% |
| Skin corrosion | + | 0.7302 | 73.02% |
| Ames mutagenesis | + | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8071 | 80.71% |
| Micronuclear | - | 0.6700 | 67.00% |
| Hepatotoxicity | + | 0.7802 | 78.02% |
| skin sensitisation | + | 0.6064 | 60.64% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.7778 | 77.78% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.6330 | 63.30% |
| Acute Oral Toxicity (c) | II | 0.7988 | 79.88% |
| Estrogen receptor binding | - | 0.9010 | 90.10% |
| Androgen receptor binding | - | 0.8953 | 89.53% |
| Thyroid receptor binding | - | 0.7130 | 71.30% |
| Glucocorticoid receptor binding | - | 0.8779 | 87.79% |
| Aromatase binding | - | 0.9016 | 90.16% |
| PPAR gamma | - | 0.8235 | 82.35% |
| Honey bee toxicity | - | 0.5759 | 57.59% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.5400 | 54.00% |
| Fish aquatic toxicity | + | 0.9244 | 92.44% |
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
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| PubChem | 162870956 |
| LOTUS | LTS0185861 |
| wikiData | Q105291756 |