7-(chloromethylidene)-N-(3-methylbutyl)dec-4-enamide
| Internal ID | 0184b260-96fd-4022-b1b9-d7dfb900d219 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | 7-(chloromethylidene)-N-(3-methylbutyl)dec-4-enamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H28ClNO/c1-4-8-15(13-17)9-6-5-7-10-16(19)18-12-11-14(2)3/h5-6,13-14H,4,7-12H2,1-3H3,(H,18,19) |
| InChI Key | WHDZTXRZTFGPRJ-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C16H28ClNO |
| Molecular Weight | 285.90 g/mol |
| Exact Mass | 285.1859422 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.10 |
| Atomic LogP (AlogP) | 4.80 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 10 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9969 | 99.69% |
| Caco-2 | + | 0.6828 | 68.28% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4675 | 46.75% |
| OATP2B1 inhibitior | - | 0.8563 | 85.63% |
| OATP1B1 inhibitior | + | 0.8761 | 87.61% |
| OATP1B3 inhibitior | + | 0.9394 | 93.94% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.4575 | 45.75% |
| P-glycoprotein inhibitior | - | 0.8897 | 88.97% |
| P-glycoprotein substrate | - | 0.5148 | 51.48% |
| CYP3A4 substrate | + | 0.5393 | 53.93% |
| CYP2C9 substrate | + | 0.6091 | 60.91% |
| CYP2D6 substrate | - | 0.8571 | 85.71% |
| CYP3A4 inhibition | - | 0.8368 | 83.68% |
| CYP2C9 inhibition | - | 0.7829 | 78.29% |
| CYP2C19 inhibition | - | 0.7846 | 78.46% |
| CYP2D6 inhibition | - | 0.8729 | 87.29% |
| CYP1A2 inhibition | - | 0.5518 | 55.18% |
| CYP2C8 inhibition | - | 0.9126 | 91.26% |
| CYP inhibitory promiscuity | - | 0.7097 | 70.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6356 | 63.56% |
| Carcinogenicity (trinary) | Non-required | 0.6379 | 63.79% |
| Eye corrosion | - | 0.8844 | 88.44% |
| Eye irritation | - | 0.9017 | 90.17% |
| Skin irritation | - | 0.7624 | 76.24% |
| Skin corrosion | - | 0.8135 | 81.35% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7792 | 77.92% |
| Micronuclear | - | 0.8600 | 86.00% |
| Hepatotoxicity | - | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7393 | 73.93% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | - | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5875 | 58.75% |
| Nephrotoxicity | + | 0.5328 | 53.28% |
| Acute Oral Toxicity (c) | III | 0.6482 | 64.82% |
| Estrogen receptor binding | - | 0.8025 | 80.25% |
| Androgen receptor binding | - | 0.8941 | 89.41% |
| Thyroid receptor binding | + | 0.7417 | 74.17% |
| Glucocorticoid receptor binding | - | 0.5054 | 50.54% |
| Aromatase binding | - | 0.8380 | 83.80% |
| PPAR gamma | + | 0.7446 | 74.46% |
| Honey bee toxicity | - | 0.8989 | 89.89% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.8518 | 85.18% |
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 |
|---|---|---|---|---|
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 96.87% | 89.34% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.05% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 93.70% | 90.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.59% | 99.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 90.55% | 97.29% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 90.27% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.60% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 89.11% | 100.00% |
| CHEMBL3267 | P48736 | PI3-kinase p110-gamma subunit | 88.87% | 95.71% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.15% | 96.09% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 86.72% | 96.61% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.82% | 93.56% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.15% | 94.73% |
| CHEMBL2664 | P23526 | Adenosylhomocysteinase | 84.54% | 86.67% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 84.36% | 90.71% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 83.74% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.54% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.56% | 94.45% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 81.84% | 94.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.83% | 96.00% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 81.22% | 93.10% |
| CHEMBL4835 | P00338 | L-lactate dehydrogenase A chain | 80.99% | 95.34% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.14% | 96.47% |
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 | 76513823 |
| LOTUS | LTS0156863 |
| wikiData | Q104200220 |