N-(1,1,1-trichlorodecan-2-yl)acetamide
| Internal ID | e55ebad9-7e10-4421-a28b-4ddefafb5a0e |
| Taxonomy | Organic acids and derivatives > Carboximidic acids and derivatives > Carboximidic acids |
| IUPAC Name | N-(1,1,1-trichlorodecan-2-yl)acetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H22Cl3NO/c1-3-4-5-6-7-8-9-11(12(13,14)15)16-10(2)17/h11H,3-9H2,1-2H3,(H,16,17) |
| InChI Key | FSTTXTJZHVLEBY-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H22Cl3NO |
| Molecular Weight | 302.70 g/mol |
| Exact Mass | 301.076697 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 4.61 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | - | 0.6066 | 60.66% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.7000 | 70.00% |
| Subcellular localzation | Lysosomes | 0.4741 | 47.41% |
| OATP2B1 inhibitior | - | 0.8463 | 84.63% |
| OATP1B1 inhibitior | + | 0.9431 | 94.31% |
| OATP1B3 inhibitior | + | 0.9372 | 93.72% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7291 | 72.91% |
| P-glycoprotein inhibitior | - | 0.8890 | 88.90% |
| P-glycoprotein substrate | - | 0.6825 | 68.25% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.6039 | 60.39% |
| CYP2D6 substrate | - | 0.8509 | 85.09% |
| CYP3A4 inhibition | - | 0.9164 | 91.64% |
| CYP2C9 inhibition | - | 0.6841 | 68.41% |
| CYP2C19 inhibition | - | 0.6121 | 61.21% |
| CYP2D6 inhibition | - | 0.8477 | 84.77% |
| CYP1A2 inhibition | - | 0.5000 | 50.00% |
| CYP2C8 inhibition | - | 0.9801 | 98.01% |
| CYP inhibitory promiscuity | - | 0.5116 | 51.16% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6444 | 64.44% |
| Carcinogenicity (trinary) | Non-required | 0.6993 | 69.93% |
| Eye corrosion | - | 0.7732 | 77.32% |
| Eye irritation | - | 0.9023 | 90.23% |
| Skin irritation | - | 0.6913 | 69.13% |
| Skin corrosion | - | 0.7901 | 79.01% |
| Ames mutagenesis | - | 0.7600 | 76.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4858 | 48.58% |
| Micronuclear | - | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.6585 | 65.85% |
| skin sensitisation | - | 0.7764 | 77.64% |
| Respiratory toxicity | - | 0.7333 | 73.33% |
| Reproductive toxicity | + | 0.6930 | 69.30% |
| Mitochondrial toxicity | - | 0.6625 | 66.25% |
| Nephrotoxicity | + | 0.8498 | 84.98% |
| Acute Oral Toxicity (c) | III | 0.6110 | 61.10% |
| Estrogen receptor binding | + | 0.5562 | 55.62% |
| Androgen receptor binding | - | 0.7959 | 79.59% |
| Thyroid receptor binding | - | 0.5204 | 52.04% |
| Glucocorticoid receptor binding | + | 0.5898 | 58.98% |
| Aromatase binding | + | 0.5470 | 54.70% |
| PPAR gamma | - | 0.4932 | 49.32% |
| Honey bee toxicity | - | 0.9768 | 97.68% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6680 | 66.80% |
| Fish aquatic toxicity | + | 0.9431 | 94.31% |
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 |
|---|---|---|---|---|
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 96.77% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 96.37% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 95.95% | 97.29% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.24% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.98% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.51% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 89.75% | 93.56% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 89.51% | 85.94% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 89.46% | 97.21% |
| CHEMBL3976 | Q9UHL4 | Dipeptidyl peptidase II | 87.29% | 92.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 86.88% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.76% | 94.73% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.64% | 97.25% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.34% | 89.34% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.39% | 94.45% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 84.91% | 96.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 84.72% | 91.81% |
| CHEMBL256 | P0DMS8 | Adenosine A3 receptor | 84.41% | 95.93% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.34% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 84.01% | 100.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.57% | 87.45% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 82.68% | 100.00% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 82.44% | 96.90% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 80.51% | 95.17% |
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 | 163193896 |
| LOTUS | LTS0270483 |
| wikiData | Q105105542 |