(Z)-1-bromoundec-1-ene
| Internal ID | cdfcc8dd-6cbd-46b9-bf5b-1b9d5d044913 |
| Taxonomy | Organohalogen compounds > Vinyl halides > Vinyl bromides |
| IUPAC Name | (Z)-1-bromoundec-1-ene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H21Br/c1-2-3-4-5-6-7-8-9-10-11-12/h10-11H,2-9H2,1H3/b11-10- |
| InChI Key | CZZZWEDUOMBCQE-KHPPLWFESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H21Br |
| Molecular Weight | 233.19 g/mol |
| Exact Mass | 232.08266 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.00 |
| Atomic LogP (AlogP) | 5.04 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| DTXSID201351060 |
| 66142-59-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9929 | 99.29% |
| Caco-2 | + | 0.9727 | 97.27% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.4902 | 49.02% |
| OATP2B1 inhibitior | - | 0.8530 | 85.30% |
| OATP1B1 inhibitior | + | 0.8337 | 83.37% |
| OATP1B3 inhibitior | + | 0.9275 | 92.75% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8535 | 85.35% |
| P-glycoprotein inhibitior | - | 0.9754 | 97.54% |
| P-glycoprotein substrate | - | 0.9519 | 95.19% |
| CYP3A4 substrate | - | 0.6801 | 68.01% |
| CYP2C9 substrate | - | 0.8176 | 81.76% |
| CYP2D6 substrate | - | 0.7531 | 75.31% |
| CYP3A4 inhibition | - | 0.9681 | 96.81% |
| CYP2C9 inhibition | - | 0.8758 | 87.58% |
| CYP2C19 inhibition | - | 0.8825 | 88.25% |
| CYP2D6 inhibition | - | 0.9259 | 92.59% |
| CYP1A2 inhibition | + | 0.5990 | 59.90% |
| CYP2C8 inhibition | - | 0.8986 | 89.86% |
| CYP inhibitory promiscuity | - | 0.6563 | 65.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5735 | 57.35% |
| Carcinogenicity (trinary) | Non-required | 0.4882 | 48.82% |
| Eye corrosion | + | 0.9672 | 96.72% |
| Eye irritation | + | 0.9495 | 94.95% |
| Skin irritation | + | 0.8561 | 85.61% |
| Skin corrosion | - | 0.8357 | 83.57% |
| Ames mutagenesis | - | 0.8100 | 81.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4611 | 46.11% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6159 | 61.59% |
| skin sensitisation | + | 0.9555 | 95.55% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.7717 | 77.17% |
| Estrogen receptor binding | - | 0.8716 | 87.16% |
| Androgen receptor binding | - | 0.7732 | 77.32% |
| Thyroid receptor binding | - | 0.5677 | 56.77% |
| Glucocorticoid receptor binding | - | 0.7997 | 79.97% |
| Aromatase binding | - | 0.8267 | 82.67% |
| PPAR gamma | - | 0.5227 | 52.27% |
| Honey bee toxicity | - | 0.9817 | 98.17% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.9700 | 97.00% |
| Fish aquatic toxicity | + | 0.9944 | 99.44% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 98.16% | 89.76% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.82% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.61% | 92.08% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 94.64% | 85.94% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.16% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.26% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 89.61% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 88.77% | 91.81% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 88.00% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.73% | 97.29% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.88% | 90.17% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.21% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.20% | 96.09% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 83.61% | 97.00% |
| CHEMBL3230 | O95977 | Sphingosine 1-phosphate receptor Edg-6 | 80.30% | 94.01% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 80.17% | 96.95% |
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 | 10922421 |
| LOTUS | LTS0012834 |
| wikiData | Q104973359 |