12-Methyltridec-3-enenitrile
| Internal ID | 12f6c838-2eac-4856-bfe0-ba586531a22c |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles |
| IUPAC Name | 12-methyltridec-3-enenitrile |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H25N/c1-14(2)12-10-8-6-4-3-5-7-9-11-13-15/h7,9,14H,3-6,8,10-12H2,1-2H3 |
| InChI Key | RKWOPJGPDIRMKB-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C14H25N |
| Molecular Weight | 207.35 g/mol |
| Exact Mass | 207.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 23.80 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.84 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.8967 | 89.67% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.4621 | 46.21% |
| OATP2B1 inhibitior | - | 0.8524 | 85.24% |
| OATP1B1 inhibitior | + | 0.9176 | 91.76% |
| OATP1B3 inhibitior | + | 0.9407 | 94.07% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7398 | 73.98% |
| P-glycoprotein inhibitior | - | 0.9292 | 92.92% |
| P-glycoprotein substrate | - | 0.8758 | 87.58% |
| CYP3A4 substrate | - | 0.5655 | 56.55% |
| CYP2C9 substrate | - | 0.6054 | 60.54% |
| CYP2D6 substrate | - | 0.7622 | 76.22% |
| CYP3A4 inhibition | - | 0.9804 | 98.04% |
| CYP2C9 inhibition | - | 0.9170 | 91.70% |
| CYP2C19 inhibition | - | 0.9170 | 91.70% |
| CYP2D6 inhibition | - | 0.9296 | 92.96% |
| CYP1A2 inhibition | - | 0.5905 | 59.05% |
| CYP2C8 inhibition | - | 0.9650 | 96.50% |
| CYP inhibitory promiscuity | - | 0.7879 | 78.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6200 | 62.00% |
| Carcinogenicity (trinary) | Non-required | 0.6985 | 69.85% |
| Eye corrosion | + | 0.9394 | 93.94% |
| Eye irritation | + | 0.6871 | 68.71% |
| Skin irritation | + | 0.8206 | 82.06% |
| Skin corrosion | - | 0.8835 | 88.35% |
| Ames mutagenesis | - | 0.8291 | 82.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4155 | 41.55% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | - | 0.5539 | 55.39% |
| skin sensitisation | + | 0.8873 | 88.73% |
| Respiratory toxicity | + | 0.5111 | 51.11% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.7000 | 70.00% |
| Nephrotoxicity | + | 0.4944 | 49.44% |
| Acute Oral Toxicity (c) | IV | 0.4814 | 48.14% |
| Estrogen receptor binding | - | 0.8835 | 88.35% |
| Androgen receptor binding | - | 0.8430 | 84.30% |
| Thyroid receptor binding | + | 0.5390 | 53.90% |
| Glucocorticoid receptor binding | - | 0.7246 | 72.46% |
| Aromatase binding | - | 0.7848 | 78.48% |
| PPAR gamma | - | 0.6317 | 63.17% |
| Honey bee toxicity | - | 0.8348 | 83.48% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9614 | 96.14% |
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 |
|---|---|---|---|---|
| CHEMBL2039 | P27338 | Monoamine oxidase B | 94.81% | 92.51% |
| CHEMBL3975 | P09467 | Fructose-1,6-bisphosphatase | 93.19% | 92.95% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 93.19% | 95.58% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.90% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 90.85% | 93.31% |
| CHEMBL3837 | P07711 | Cathepsin L | 90.83% | 96.61% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.04% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.87% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 88.51% | 89.63% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 86.38% | 96.47% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 85.56% | 96.00% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 85.38% | 90.75% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.41% | 87.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 82.22% | 93.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.11% | 93.56% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 82.02% | 94.80% |
| CHEMBL1871 | P10275 | Androgen Receptor | 81.21% | 96.43% |
| CHEMBL1744525 | P43490 | Nicotinamide phosphoribosyltransferase | 80.27% | 96.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 80.01% | 89.34% |
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 | 162814669 |
| LOTUS | LTS0113486 |
| wikiData | Q104196700 |