(Z)-pentadec-3-enenitrile
| Internal ID | 6c6c5a41-9690-4058-adb3-3174d11e9e9b |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic cyanides > Nitriles |
| IUPAC Name | (Z)-pentadec-3-enenitrile |
| SMILES (Canonical) | CCCCCCCCCCCC=CCC#N |
| SMILES (Isomeric) | CCCCCCCCCCC/C=C\CC#N |
| InChI | InChI=1S/C15H27N/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16/h12-13H,2-11,14H2,1H3/b13-12- |
| InChI Key | YGMQUZOMXCDUDU-SEYXRHQNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C15H27N |
| Molecular Weight | 221.38 g/mol |
| Exact Mass | 221.214349865 g/mol |
| Topological Polar Surface Area (TPSA) | 23.80 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 5.38 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 11 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9930 | 99.30% |
| Caco-2 | + | 0.9110 | 91.10% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5143 | 51.43% |
| Subcellular localzation | Lysosomes | 0.4296 | 42.96% |
| OATP2B1 inhibitior | - | 0.8558 | 85.58% |
| OATP1B1 inhibitior | + | 0.8326 | 83.26% |
| OATP1B3 inhibitior | + | 0.9320 | 93.20% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.5156 | 51.56% |
| P-glycoprotein inhibitior | - | 0.9258 | 92.58% |
| P-glycoprotein substrate | - | 0.9223 | 92.23% |
| CYP3A4 substrate | - | 0.6169 | 61.69% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7497 | 74.97% |
| CYP3A4 inhibition | - | 0.9761 | 97.61% |
| CYP2C9 inhibition | - | 0.8997 | 89.97% |
| CYP2C19 inhibition | - | 0.8953 | 89.53% |
| CYP2D6 inhibition | - | 0.9140 | 91.40% |
| CYP1A2 inhibition | + | 0.6169 | 61.69% |
| CYP2C8 inhibition | - | 0.8836 | 88.36% |
| CYP inhibitory promiscuity | - | 0.5363 | 53.63% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6400 | 64.00% |
| Carcinogenicity (trinary) | Non-required | 0.6768 | 67.68% |
| Eye corrosion | + | 0.9709 | 97.09% |
| Eye irritation | + | 0.9207 | 92.07% |
| Skin irritation | + | 0.8652 | 86.52% |
| Skin corrosion | - | 0.8067 | 80.67% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7677 | 76.77% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | - | 0.5215 | 52.15% |
| skin sensitisation | + | 0.8904 | 89.04% |
| Respiratory toxicity | - | 0.8889 | 88.89% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6487 | 64.87% |
| Acute Oral Toxicity (c) | IV | 0.6138 | 61.38% |
| Estrogen receptor binding | - | 0.6825 | 68.25% |
| Androgen receptor binding | - | 0.7784 | 77.84% |
| Thyroid receptor binding | + | 0.5393 | 53.93% |
| Glucocorticoid receptor binding | - | 0.7108 | 71.08% |
| Aromatase binding | - | 0.8220 | 82.20% |
| PPAR gamma | - | 0.5403 | 54.03% |
| Honey bee toxicity | - | 0.9345 | 93.45% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.9253 | 92.53% |
| Fish aquatic toxicity | + | 0.9646 | 96.46% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 97.40% | 89.63% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 95.99% | 92.08% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.08% | 99.17% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 92.24% | 92.51% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 90.71% | 92.86% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 87.77% | 91.81% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 87.64% | 97.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 87.26% | 95.58% |
| CHEMBL239 | Q07869 | Peroxisome proliferator-activated receptor alpha | 86.93% | 90.75% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.80% | 96.09% |
| CHEMBL240 | Q12809 | HERG | 85.83% | 89.76% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.72% | 93.31% |
| CHEMBL1871 | P10275 | Androgen Receptor | 84.52% | 96.43% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 84.51% | 85.40% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.84% | 96.95% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.24% | 87.45% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.77% | 90.17% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 81.46% | 85.94% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.25% | 89.34% |
| CHEMBL4481 | P35228 | Nitric oxide synthase, inducible | 81.10% | 94.80% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.40% | 97.29% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.07% | 96.00% |
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 | 139591512 |
| LOTUS | LTS0064378 |
| wikiData | Q105348164 |