8-Acetamido-1,1,15,15,15-pentachloropentadeca-3-yne
| Internal ID | ebcb19c6-9ae1-4de1-b933-97336d981f11 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(1,1,15,15,15-pentachloropentadec-3-yn-8-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H26Cl5NO/c1-14(24)23-15(10-6-2-3-8-12-16(18)19)11-7-4-5-9-13-17(20,21)22/h15-16H,2,4-7,9-13H2,1H3,(H,23,24) |
| InChI Key | VCFLVBCNLOSBCN-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H26Cl5NO |
| Molecular Weight | 437.70 g/mol |
| Exact Mass | 437.042753 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 7.00 |
| Atomic LogP (AlogP) | 6.57 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 11 |
| DTXSID601047417 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.6197 | 61.97% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Mitochondria | 0.5701 | 57.01% |
| OATP2B1 inhibitior | - | 0.8533 | 85.33% |
| OATP1B1 inhibitior | + | 0.9096 | 90.96% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | + | 0.5943 | 59.43% |
| P-glycoprotein inhibitior | - | 0.6703 | 67.03% |
| P-glycoprotein substrate | - | 0.5209 | 52.09% |
| CYP3A4 substrate | + | 0.6036 | 60.36% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.8928 | 89.28% |
| CYP2C9 inhibition | - | 0.7702 | 77.02% |
| CYP2C19 inhibition | - | 0.6715 | 67.15% |
| CYP2D6 inhibition | - | 0.9168 | 91.68% |
| CYP1A2 inhibition | - | 0.5514 | 55.14% |
| CYP2C8 inhibition | - | 0.8888 | 88.88% |
| CYP inhibitory promiscuity | - | 0.5416 | 54.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6644 | 66.44% |
| Carcinogenicity (trinary) | Non-required | 0.5424 | 54.24% |
| Eye corrosion | - | 0.7853 | 78.53% |
| Eye irritation | - | 0.9340 | 93.40% |
| Skin irritation | - | 0.6135 | 61.35% |
| Skin corrosion | - | 0.8370 | 83.70% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4456 | 44.56% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | - | 0.5889 | 58.89% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.8307 | 83.07% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | + | 0.5762 | 57.62% |
| Androgen receptor binding | - | 0.8119 | 81.19% |
| Thyroid receptor binding | + | 0.5914 | 59.14% |
| Glucocorticoid receptor binding | + | 0.6388 | 63.88% |
| Aromatase binding | - | 0.4851 | 48.51% |
| PPAR gamma | + | 0.6540 | 65.40% |
| Honey bee toxicity | - | 0.8525 | 85.25% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.5337 | 53.37% |
| Fish aquatic toxicity | + | 0.6805 | 68.05% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 99.22% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.92% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.12% | 94.73% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.96% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.83% | 91.11% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.33% | 97.21% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 88.90% | 89.34% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.41% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 88.24% | 100.00% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.09% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 86.42% | 92.86% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 86.11% | 98.75% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.01% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.81% | 99.17% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.39% | 96.90% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 83.02% | 94.45% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 82.55% | 94.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.49% | 93.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.41% | 90.17% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 81.31% | 98.59% |
| CHEMBL4578 | Q14680 | Maternal embryonic leucine zipper kinase | 80.60% | 81.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10873828 |
| LOTUS | LTS0149883 |
| wikiData | Q77385610 |