2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide
| Internal ID | 5db79526-e400-47bc-9ae0-1b8859a18ce9 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Alpha amino acids and derivatives > Alpha amino acid amides |
| IUPAC Name | N-(2-aminoacetyl)-2-cyclohex-2-en-1-ylacetamide |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H16N2O2/c11-7-10(14)12-9(13)6-8-4-2-1-3-5-8/h2,4,8H,1,3,5-7,11H2,(H,12,13,14) |
| InChI Key | VHMMMWQOFNHXOS-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H16N2O2 |
| Molecular Weight | 196.25 g/mol |
| Exact Mass | 196.121177757 g/mol |
| Topological Polar Surface Area (TPSA) | 72.20 Ų |
| XlogP | 0.40 |
| Atomic LogP (AlogP) | 0.33 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| 2-amino-N-(2'-(cyclohex-2''-enyl)acetyl)acetimide |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9614 | 96.14% |
| Caco-2 | - | 0.7817 | 78.17% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5715 | 57.15% |
| OATP2B1 inhibitior | - | 0.8571 | 85.71% |
| OATP1B1 inhibitior | + | 0.9448 | 94.48% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9200 | 92.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9132 | 91.32% |
| P-glycoprotein inhibitior | - | 0.9741 | 97.41% |
| P-glycoprotein substrate | - | 0.8785 | 87.85% |
| CYP3A4 substrate | - | 0.5874 | 58.74% |
| CYP2C9 substrate | - | 0.6033 | 60.33% |
| CYP2D6 substrate | - | 0.7522 | 75.22% |
| CYP3A4 inhibition | - | 0.6298 | 62.98% |
| CYP2C9 inhibition | - | 0.9116 | 91.16% |
| CYP2C19 inhibition | - | 0.8657 | 86.57% |
| CYP2D6 inhibition | - | 0.9313 | 93.13% |
| CYP1A2 inhibition | - | 0.8635 | 86.35% |
| CYP2C8 inhibition | - | 0.8742 | 87.42% |
| CYP inhibitory promiscuity | - | 0.9387 | 93.87% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.6757 | 67.57% |
| Eye corrosion | - | 0.9287 | 92.87% |
| Eye irritation | - | 0.7606 | 76.06% |
| Skin irritation | - | 0.7552 | 75.52% |
| Skin corrosion | - | 0.9009 | 90.09% |
| Ames mutagenesis | - | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6483 | 64.83% |
| Micronuclear | - | 0.5900 | 59.00% |
| Hepatotoxicity | + | 0.5191 | 51.91% |
| skin sensitisation | - | 0.9086 | 90.86% |
| Respiratory toxicity | - | 0.5111 | 51.11% |
| Reproductive toxicity | + | 0.5492 | 54.92% |
| Mitochondrial toxicity | + | 0.5625 | 56.25% |
| Nephrotoxicity | - | 0.7611 | 76.11% |
| Acute Oral Toxicity (c) | III | 0.7754 | 77.54% |
| Estrogen receptor binding | - | 0.7935 | 79.35% |
| Androgen receptor binding | - | 0.8022 | 80.22% |
| Thyroid receptor binding | - | 0.7545 | 75.45% |
| Glucocorticoid receptor binding | + | 0.6140 | 61.40% |
| Aromatase binding | - | 0.7728 | 77.28% |
| PPAR gamma | + | 0.6906 | 69.06% |
| Honey bee toxicity | - | 0.9460 | 94.60% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | - | 0.8249 | 82.49% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.02% | 97.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.97% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.34% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 90.76% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 85.83% | 94.00% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.63% | 98.24% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 82.66% | 90.00% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 80.12% | 95.50% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 80.11% | 83.82% |
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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| PubChem | 44254610 |
| LOTUS | LTS0030481 |
| wikiData | Q77381311 |