1,1,3-Tribromo-3-chloroprop-1-ene
| Internal ID | 9a081e9f-20fd-4610-97f8-53da25af7dd8 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Ketene acetals |
| IUPAC Name | 1,1,3-tribromo-3-chloroprop-1-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C3H2Br3Cl/c4-2(5)1-3(6)7/h1,3H |
| InChI Key | NDGNIMNEMOOJAF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C3H2Br3Cl |
| Molecular Weight | 313.21 g/mol |
| Exact Mass | 311.73747 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.60 |
| Atomic LogP (AlogP) | 3.58 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9909 | 99.09% |
| Caco-2 | + | 0.7575 | 75.75% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.5317 | 53.17% |
| OATP2B1 inhibitior | - | 0.8694 | 86.94% |
| OATP1B1 inhibitior | + | 0.9268 | 92.68% |
| OATP1B3 inhibitior | + | 0.9538 | 95.38% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9168 | 91.68% |
| P-glycoprotein inhibitior | - | 0.9767 | 97.67% |
| P-glycoprotein substrate | - | 0.9925 | 99.25% |
| CYP3A4 substrate | - | 0.7382 | 73.82% |
| CYP2C9 substrate | - | 0.5301 | 53.01% |
| CYP2D6 substrate | - | 0.7758 | 77.58% |
| CYP3A4 inhibition | - | 0.8656 | 86.56% |
| CYP2C9 inhibition | - | 0.7337 | 73.37% |
| CYP2C19 inhibition | - | 0.6672 | 66.72% |
| CYP2D6 inhibition | - | 0.9286 | 92.86% |
| CYP1A2 inhibition | - | 0.6109 | 61.09% |
| CYP2C8 inhibition | - | 0.9534 | 95.34% |
| CYP inhibitory promiscuity | - | 0.6847 | 68.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7617 | 76.17% |
| Carcinogenicity (trinary) | Warning | 0.4648 | 46.48% |
| Eye corrosion | + | 0.7734 | 77.34% |
| Eye irritation | + | 0.9443 | 94.43% |
| Skin irritation | + | 0.8546 | 85.46% |
| Skin corrosion | + | 0.9255 | 92.55% |
| Ames mutagenesis | + | 0.6600 | 66.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7871 | 78.71% |
| Micronuclear | - | 0.8800 | 88.00% |
| Hepatotoxicity | + | 0.9125 | 91.25% |
| skin sensitisation | + | 0.6329 | 63.29% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.9500 | 95.00% |
| Nephrotoxicity | + | 0.6890 | 68.90% |
| Acute Oral Toxicity (c) | II | 0.7414 | 74.14% |
| Estrogen receptor binding | - | 0.8949 | 89.49% |
| Androgen receptor binding | - | 0.9004 | 90.04% |
| Thyroid receptor binding | - | 0.7312 | 73.12% |
| Glucocorticoid receptor binding | - | 0.8566 | 85.66% |
| Aromatase binding | - | 0.8943 | 89.43% |
| PPAR gamma | - | 0.8871 | 88.71% |
| Honey bee toxicity | - | 0.4771 | 47.71% |
| Biodegradation | - | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9236 | 92.36% |
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 |
|---|---|---|---|---|
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.66% | 94.45% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.61% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 87508441 |
| LOTUS | LTS0148767 |
| wikiData | Q77369830 |