8-Acetamido-1,1,15,15-tetrachloropentadeca-3-yne
| Internal ID | c387e20b-17bc-471f-a296-ff29dd8dacba |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(1,1,15,15-tetrachloropentadec-3-yn-8-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H27Cl4NO/c1-14(23)22-15(10-6-2-4-8-12-16(18)19)11-7-3-5-9-13-17(20)21/h15-17H,2-4,6-8,10-13H2,1H3,(H,22,23) |
| InChI Key | XXUGBSMDILTLJG-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C17H27Cl4NO |
| Molecular Weight | 403.20 g/mol |
| Exact Mass | 403.081725 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 6.50 |
| Atomic LogP (AlogP) | 6.00 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| DTXSID801319537 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9878 | 98.78% |
| Caco-2 | - | 0.6229 | 62.29% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.4758 | 47.58% |
| OATP2B1 inhibitior | - | 0.8528 | 85.28% |
| OATP1B1 inhibitior | + | 0.9315 | 93.15% |
| OATP1B3 inhibitior | + | 0.9421 | 94.21% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.5527 | 55.27% |
| P-glycoprotein inhibitior | - | 0.6687 | 66.87% |
| P-glycoprotein substrate | - | 0.6148 | 61.48% |
| CYP3A4 substrate | + | 0.5715 | 57.15% |
| CYP2C9 substrate | - | 0.6025 | 60.25% |
| CYP2D6 substrate | - | 0.8515 | 85.15% |
| CYP3A4 inhibition | - | 0.9261 | 92.61% |
| CYP2C9 inhibition | - | 0.8001 | 80.01% |
| CYP2C19 inhibition | - | 0.7466 | 74.66% |
| CYP2D6 inhibition | - | 0.9121 | 91.21% |
| CYP1A2 inhibition | + | 0.5289 | 52.89% |
| CYP2C8 inhibition | - | 0.9460 | 94.60% |
| CYP inhibitory promiscuity | - | 0.5789 | 57.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6544 | 65.44% |
| Carcinogenicity (trinary) | Non-required | 0.5274 | 52.74% |
| Eye corrosion | - | 0.6325 | 63.25% |
| Eye irritation | - | 0.8947 | 89.47% |
| Skin irritation | - | 0.5968 | 59.68% |
| Skin corrosion | - | 0.7625 | 76.25% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4478 | 44.78% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5959 | 59.59% |
| skin sensitisation | - | 0.8482 | 84.82% |
| Respiratory toxicity | - | 0.6111 | 61.11% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | + | 0.8439 | 84.39% |
| Acute Oral Toxicity (c) | III | 0.6838 | 68.38% |
| Estrogen receptor binding | + | 0.5304 | 53.04% |
| Androgen receptor binding | - | 0.8204 | 82.04% |
| Thyroid receptor binding | + | 0.6019 | 60.19% |
| Glucocorticoid receptor binding | - | 0.4718 | 47.18% |
| Aromatase binding | - | 0.5380 | 53.80% |
| PPAR gamma | + | 0.5884 | 58.84% |
| Honey bee toxicity | - | 0.8640 | 86.40% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.5438 | 54.38% |
| Fish aquatic toxicity | - | 0.4067 | 40.67% |
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 | 96.63% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.50% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.88% | 98.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 90.72% | 97.21% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 88.41% | 92.86% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.32% | 91.11% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 88.09% | 92.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 87.57% | 99.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 87.01% | 89.63% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.84% | 90.17% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 85.83% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.79% | 94.73% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.62% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.12% | 96.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 81.88% | 89.34% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 81.57% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.19% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.66% | 94.33% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 80.57% | 91.19% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 80.51% | 94.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 10982307 |
| LOTUS | LTS0138721 |
| wikiData | Q75063630 |