N-(1,3,3,4-tetrachloropentadec-1-yn-4-yl)acetamide
| Internal ID | de807009-b093-4be1-a5d7-a5aedaa08e90 |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | N-(1,3,3,4-tetrachloropentadec-1-yn-4-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H27Cl4NO/c1-3-4-5-6-7-8-9-10-11-12-17(21,22-15(2)23)16(19,20)13-14-18/h3-12H2,1-2H3,(H,22,23) |
| InChI Key | MCVJQCUWKMJRLC-UHFFFAOYSA-N |
| Popularity | 0 references 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 | 7.90 |
| Atomic LogP (AlogP) | 6.35 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | - | 0.5968 | 59.68% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5229 | 52.29% |
| OATP2B1 inhibitior | - | 0.8522 | 85.22% |
| OATP1B1 inhibitior | + | 0.8612 | 86.12% |
| OATP1B3 inhibitior | + | 0.9368 | 93.68% |
| MATE1 inhibitior | - | 0.8400 | 84.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.5163 | 51.63% |
| P-glycoprotein inhibitior | - | 0.7315 | 73.15% |
| P-glycoprotein substrate | - | 0.7254 | 72.54% |
| CYP3A4 substrate | - | 0.5096 | 50.96% |
| CYP2C9 substrate | - | 0.6012 | 60.12% |
| CYP2D6 substrate | - | 0.8538 | 85.38% |
| CYP3A4 inhibition | - | 0.8895 | 88.95% |
| CYP2C9 inhibition | - | 0.7021 | 70.21% |
| CYP2C19 inhibition | - | 0.6882 | 68.82% |
| CYP2D6 inhibition | - | 0.8252 | 82.52% |
| CYP1A2 inhibition | + | 0.5119 | 51.19% |
| CYP2C8 inhibition | - | 0.7175 | 71.75% |
| CYP inhibitory promiscuity | + | 0.5242 | 52.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6144 | 61.44% |
| Carcinogenicity (trinary) | Non-required | 0.6551 | 65.51% |
| Eye corrosion | - | 0.7929 | 79.29% |
| Eye irritation | - | 0.9344 | 93.44% |
| Skin irritation | - | 0.6967 | 69.67% |
| Skin corrosion | - | 0.7730 | 77.30% |
| Ames mutagenesis | - | 0.6500 | 65.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4831 | 48.31% |
| Micronuclear | - | 0.8000 | 80.00% |
| Hepatotoxicity | + | 0.6302 | 63.02% |
| skin sensitisation | - | 0.7541 | 75.41% |
| Respiratory toxicity | - | 0.7778 | 77.78% |
| Reproductive toxicity | + | 0.6708 | 67.08% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.7627 | 76.27% |
| Acute Oral Toxicity (c) | III | 0.6176 | 61.76% |
| Estrogen receptor binding | + | 0.6511 | 65.11% |
| Androgen receptor binding | - | 0.5363 | 53.63% |
| Thyroid receptor binding | + | 0.7632 | 76.32% |
| Glucocorticoid receptor binding | + | 0.6511 | 65.11% |
| Aromatase binding | + | 0.5573 | 55.73% |
| PPAR gamma | + | 0.6376 | 63.76% |
| Honey bee toxicity | - | 0.9643 | 96.43% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7566 | 75.66% |
| Fish aquatic toxicity | + | 0.9444 | 94.44% |
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 |
|---|---|---|---|---|
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 93.86% | 97.29% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 93.26% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.16% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 91.49% | 94.73% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.12% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.14% | 99.17% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 89.52% | 95.93% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 87.33% | 92.08% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.81% | 96.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.58% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 86.30% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 85.12% | 89.76% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.98% | 98.59% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 83.91% | 96.90% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 83.56% | 89.34% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 82.81% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 82.74% | 91.81% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.18% | 100.00% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 82.04% | 94.33% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 81.56% | 94.45% |
| CHEMBL3145 | P42338 | PI3-kinase p110-beta subunit | 80.76% | 98.75% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.66% | 91.11% |
| CHEMBL1944495 | P28065 | Proteasome subunit beta type-9 | 80.02% | 97.50% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 163192418 |
| LOTUS | LTS0111021 |
| wikiData | Q105161460 |