8-Acetamido-1,1,1,15,15-pentachloropentadeca-3,12-diyne
| Internal ID | b18727d0-9a7e-4f45-853a-ef331f5652bd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid amides > Acetamides |
| IUPAC Name | N-(1,1,1,15,15-pentachloropentadeca-3,12-diyn-8-yl)acetamide |
| SMILES (Canonical) | CC(=O)NC(CCCC#CCC(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl |
| SMILES (Isomeric) | CC(=O)NC(CCCC#CCC(Cl)Cl)CCCC#CCC(Cl)(Cl)Cl |
| InChI | InChI=1S/C17H22Cl5NO/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,2,4,6-7,10-13H2,1H3,(H,23,24) |
| InChI Key | PHCUUSBWIFRVFM-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C17H22Cl5NO |
| Molecular Weight | 433.60 g/mol |
| Exact Mass | 433.011453 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 5.79 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| CHEMBL478760 |
| DTXSID301047494 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9812 | 98.12% |
| Caco-2 | - | 0.6109 | 61.09% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.5701 | 57.01% |
| OATP2B1 inhibitior | - | 0.8534 | 85.34% |
| OATP1B1 inhibitior | + | 0.9149 | 91.49% |
| OATP1B3 inhibitior | + | 0.9429 | 94.29% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.4662 | 46.62% |
| P-glycoprotein inhibitior | - | 0.7040 | 70.40% |
| P-glycoprotein substrate | - | 0.5578 | 55.78% |
| CYP3A4 substrate | + | 0.5895 | 58.95% |
| 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 | - | 0.9331 | 93.31% |
| 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 | - | 0.8772 | 87.72% |
| Skin irritation | - | 0.6135 | 61.35% |
| Skin corrosion | - | 0.8370 | 83.70% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5228 | 52.28% |
| Micronuclear | - | 0.7300 | 73.00% |
| Hepatotoxicity | - | 0.5324 | 53.24% |
| skin sensitisation | - | 0.8280 | 82.80% |
| Respiratory toxicity | - | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.7125 | 71.25% |
| Nephrotoxicity | + | 0.7931 | 79.31% |
| Acute Oral Toxicity (c) | III | 0.6462 | 64.62% |
| Estrogen receptor binding | + | 0.6083 | 60.83% |
| Androgen receptor binding | - | 0.7990 | 79.90% |
| Thyroid receptor binding | + | 0.5977 | 59.77% |
| Glucocorticoid receptor binding | + | 0.5562 | 55.62% |
| Aromatase binding | + | 0.5589 | 55.89% |
| PPAR gamma | + | 0.6230 | 62.30% |
| Honey bee toxicity | - | 0.8518 | 85.18% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| 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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.14% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.33% | 89.63% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 89.58% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 87.67% | 100.00% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.23% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.05% | 98.95% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 87.02% | 89.34% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.62% | 94.73% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 85.84% | 96.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 85.10% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.73% | 94.45% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.84% | 96.90% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.38% | 93.56% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 80.36% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 11080564 |
| LOTUS | LTS0144427 |
| wikiData | Q77574134 |