7-Cyano-2-heptene-4,6-diynoic acid
| Internal ID | a0cca591-3e89-4425-bf0a-597b2144063d |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acids and conjugates > Medium-chain fatty acids |
| IUPAC Name | 7-cyanohept-2-en-4,6-diynoic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H3NO2/c9-7-5-3-1-2-4-6-8(10)11/h4,6H,(H,10,11) |
| InChI Key | DMGKNZBGIHCAMP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H3NO2 |
| Molecular Weight | 145.11 g/mol |
| Exact Mass | 145.016378338 g/mol |
| Topological Polar Surface Area (TPSA) | 61.10 Ų |
| XlogP | 1.00 |
| Atomic LogP (AlogP) | 0.16 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 3625-68-1 |
| RefChem:105964 |
| DTXSID501298441 |
| 7-Cyanohept-2-ene-4,6-diynoic acid |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | - | 0.6841 | 68.41% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | - | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.4626 | 46.26% |
| OATP2B1 inhibitior | - | 0.8644 | 86.44% |
| OATP1B1 inhibitior | + | 0.9408 | 94.08% |
| OATP1B3 inhibitior | + | 0.9556 | 95.56% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9538 | 95.38% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9767 | 97.67% |
| CYP3A4 substrate | - | 0.6364 | 63.64% |
| CYP2C9 substrate | - | 0.7965 | 79.65% |
| CYP2D6 substrate | - | 0.8769 | 87.69% |
| CYP3A4 inhibition | - | 0.9244 | 92.44% |
| CYP2C9 inhibition | - | 0.8815 | 88.15% |
| CYP2C19 inhibition | - | 0.9399 | 93.99% |
| CYP2D6 inhibition | - | 0.9581 | 95.81% |
| CYP1A2 inhibition | - | 0.8075 | 80.75% |
| CYP2C8 inhibition | - | 0.9411 | 94.11% |
| CYP inhibitory promiscuity | - | 0.9565 | 95.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6639 | 66.39% |
| Carcinogenicity (trinary) | Non-required | 0.7156 | 71.56% |
| Eye corrosion | + | 0.9867 | 98.67% |
| Eye irritation | + | 0.9482 | 94.82% |
| Skin irritation | + | 0.8752 | 87.52% |
| Skin corrosion | + | 0.9874 | 98.74% |
| Ames mutagenesis | - | 0.5800 | 58.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8262 | 82.62% |
| Micronuclear | - | 0.6000 | 60.00% |
| Hepatotoxicity | + | 0.6178 | 61.78% |
| skin sensitisation | + | 0.5427 | 54.27% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.6719 | 67.19% |
| Acute Oral Toxicity (c) | II | 0.6544 | 65.44% |
| Estrogen receptor binding | - | 0.9211 | 92.11% |
| Androgen receptor binding | - | 0.8682 | 86.82% |
| Thyroid receptor binding | - | 0.8032 | 80.32% |
| Glucocorticoid receptor binding | - | 0.7533 | 75.33% |
| Aromatase binding | - | 0.8173 | 81.73% |
| PPAR gamma | - | 0.7702 | 77.02% |
| Honey bee toxicity | - | 0.6444 | 64.44% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7500 | 75.00% |
| Fish aquatic toxicity | - | 0.5141 | 51.41% |
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| PubChem | 10028 |
| LOTUS | LTS0003075 |
| wikiData | Q103818513 |