ethyl (Z)-3-bromohept-2-enoate
| Internal ID | 14f617b9-080c-4aed-8ee8-dc16b14d4f26 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | ethyl (Z)-3-bromohept-2-enoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H15BrO2/c1-3-5-6-8(10)7-9(11)12-4-2/h7H,3-6H2,1-2H3/b8-7- |
| InChI Key | HPQFTDIJKZJGDY-FPLPWBNLSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H15BrO2 |
| Molecular Weight | 235.12 g/mol |
| Exact Mass | 234.02554 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.02 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.9345 | 93.45% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5565 | 55.65% |
| OATP2B1 inhibitior | - | 0.8504 | 85.04% |
| OATP1B1 inhibitior | + | 0.9144 | 91.44% |
| OATP1B3 inhibitior | + | 0.9301 | 93.01% |
| MATE1 inhibitior | - | 0.8200 | 82.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8221 | 82.21% |
| P-glycoprotein inhibitior | - | 0.9746 | 97.46% |
| P-glycoprotein substrate | - | 0.9754 | 97.54% |
| CYP3A4 substrate | - | 0.5472 | 54.72% |
| CYP2C9 substrate | + | 0.6133 | 61.33% |
| CYP2D6 substrate | - | 0.8959 | 89.59% |
| CYP3A4 inhibition | - | 0.9450 | 94.50% |
| CYP2C9 inhibition | - | 0.8444 | 84.44% |
| CYP2C19 inhibition | - | 0.7480 | 74.80% |
| CYP2D6 inhibition | - | 0.9050 | 90.50% |
| CYP1A2 inhibition | + | 0.5113 | 51.13% |
| CYP2C8 inhibition | - | 0.8880 | 88.80% |
| CYP inhibitory promiscuity | - | 0.7338 | 73.38% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5729 | 57.29% |
| Carcinogenicity (trinary) | Non-required | 0.5150 | 51.50% |
| Eye corrosion | + | 0.9355 | 93.55% |
| Eye irritation | + | 0.8991 | 89.91% |
| Skin irritation | + | 0.7447 | 74.47% |
| Skin corrosion | - | 0.7555 | 75.55% |
| Ames mutagenesis | - | 0.6100 | 61.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7469 | 74.69% |
| Micronuclear | - | 0.9626 | 96.26% |
| Hepatotoxicity | + | 0.5651 | 56.51% |
| skin sensitisation | + | 0.7605 | 76.05% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.7350 | 73.50% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.5705 | 57.05% |
| Acute Oral Toxicity (c) | III | 0.7728 | 77.28% |
| Estrogen receptor binding | - | 0.8611 | 86.11% |
| Androgen receptor binding | - | 0.6219 | 62.19% |
| Thyroid receptor binding | - | 0.8066 | 80.66% |
| Glucocorticoid receptor binding | - | 0.6535 | 65.35% |
| Aromatase binding | - | 0.8595 | 85.95% |
| PPAR gamma | - | 0.7781 | 77.81% |
| Honey bee toxicity | - | 0.9639 | 96.39% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.9772 | 97.72% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 91.82% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.71% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 91.52% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.67% | 97.21% |
| CHEMBL240 | Q12809 | HERG | 88.65% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.50% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.18% | 94.73% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 82.51% | 85.94% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.39% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 21775059 |
| LOTUS | LTS0149726 |
| wikiData | Q105031815 |