3-(2-heptylcyclopropyl)-N-phenylethylpropanamide
| Internal ID | d3becfe4-c1bd-49d9-941a-74e5647d2285 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | 3-(2-heptylcyclopropyl)-N-(2-phenylethyl)propanamide |
| SMILES (Canonical) | CCCCCCCC1CC1CCC(=O)NCCC2=CC=CC=C2 |
| SMILES (Isomeric) | CCCCCCCC1CC1CCC(=O)NCCC2=CC=CC=C2 |
| InChI | InChI=1S/C21H33NO/c1-2-3-4-5-9-12-19-17-20(19)13-14-21(23)22-16-15-18-10-7-6-8-11-18/h6-8,10-11,19-20H,2-5,9,12-17H2,1H3,(H,22,23) |
| InChI Key | DBLLDTYDBSMYBP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C21H33NO |
| Molecular Weight | 315.50 g/mol |
| Exact Mass | 315.256214676 g/mol |
| Topological Polar Surface Area (TPSA) | 29.10 Ų |
| XlogP | 6.40 |
| Atomic LogP (AlogP) | 5.12 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 12 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | - | 0.5259 | 52.59% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | - | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.4530 | 45.30% |
| OATP2B1 inhibitior | - | 0.8572 | 85.72% |
| OATP1B1 inhibitior | + | 0.8751 | 87.51% |
| OATP1B3 inhibitior | + | 0.9393 | 93.93% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | + | 0.8121 | 81.21% |
| P-glycoprotein inhibitior | - | 0.5940 | 59.40% |
| P-glycoprotein substrate | + | 0.8259 | 82.59% |
| CYP3A4 substrate | + | 0.5384 | 53.84% |
| CYP2C9 substrate | + | 0.6265 | 62.65% |
| CYP2D6 substrate | - | 0.8187 | 81.87% |
| CYP3A4 inhibition | - | 0.5817 | 58.17% |
| CYP2C9 inhibition | - | 0.6344 | 63.44% |
| CYP2C19 inhibition | - | 0.5378 | 53.78% |
| CYP2D6 inhibition | - | 0.7327 | 73.27% |
| CYP1A2 inhibition | + | 0.5396 | 53.96% |
| CYP2C8 inhibition | + | 0.5960 | 59.60% |
| CYP inhibitory promiscuity | - | 0.6791 | 67.91% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8300 | 83.00% |
| Carcinogenicity (trinary) | Non-required | 0.7473 | 74.73% |
| Eye corrosion | - | 0.9396 | 93.96% |
| Eye irritation | - | 0.9749 | 97.49% |
| Skin irritation | - | 0.7617 | 76.17% |
| Skin corrosion | - | 0.9336 | 93.36% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.8201 | 82.01% |
| Micronuclear | - | 0.7800 | 78.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.8719 | 87.19% |
| Respiratory toxicity | + | 0.5444 | 54.44% |
| Reproductive toxicity | + | 0.6000 | 60.00% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7135 | 71.35% |
| Acute Oral Toxicity (c) | III | 0.6045 | 60.45% |
| Estrogen receptor binding | + | 0.5845 | 58.45% |
| Androgen receptor binding | + | 0.6111 | 61.11% |
| Thyroid receptor binding | + | 0.5252 | 52.52% |
| Glucocorticoid receptor binding | - | 0.6697 | 66.97% |
| Aromatase binding | + | 0.5245 | 52.45% |
| PPAR gamma | + | 0.5925 | 59.25% |
| Honey bee toxicity | - | 0.9699 | 96.99% |
| Biodegradation | - | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8050 | 80.50% |
| Fish aquatic toxicity | + | 0.8786 | 87.86% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 99.06% | 98.95% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.75% | 90.17% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 96.61% | 89.63% |
| CHEMBL240 | Q12809 | HERG | 95.87% | 89.76% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.46% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.42% | 96.09% |
| CHEMBL5701 | Q9H2K8 | Serine/threonine-protein kinase TAO3 | 93.82% | 96.67% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 93.49% | 92.08% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.25% | 91.11% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 91.97% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 90.58% | 90.24% |
| CHEMBL5261 | Q7L7X3 | Serine/threonine-protein kinase TAO1 | 88.54% | 89.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.32% | 94.73% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 85.10% | 99.23% |
| CHEMBL2693 | Q9UIQ6 | Cystinyl aminopeptidase | 85.07% | 97.64% |
| CHEMBL5805 | Q9NR97 | Toll-like receptor 8 | 84.55% | 96.25% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.69% | 96.95% |
| CHEMBL2179 | P04062 | Beta-glucocerebrosidase | 81.89% | 85.31% |
| CHEMBL5028 | O14672 | ADAM10 | 81.55% | 97.50% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.51% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.24% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 80.71% | 94.62% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 85946719 |
| LOTUS | LTS0159622 |
| wikiData | Q103818244 |