2-[(6R)-6-aminocyclohexen-1-yl]acetic acid
| Internal ID | f97657d7-c923-4015-b1cb-9e19dcf98abd |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Amino acids, peptides, and analogues > Amino acids and derivatives > Amino acids |
| IUPAC Name | 2-[(6R)-6-aminocyclohexen-1-yl]acetic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H13NO2/c9-7-4-2-1-3-6(7)5-8(10)11/h3,7H,1-2,4-5,9H2,(H,10,11)/t7-/m1/s1 |
| InChI Key | VQAMJDZPHVOGBL-SSDOTTSWSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H13NO2 |
| Molecular Weight | 155.19 g/mol |
| Exact Mass | 155.094628657 g/mol |
| Topological Polar Surface Area (TPSA) | 63.30 Ų |
| XlogP | -2.50 |
| Atomic LogP (AlogP) | 0.90 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
![2D Structure of 2-[(6R)-6-aminocyclohexen-1-yl]acetic acid](https://plantaedb.com/storage/docs/compounds/2023/11/2-6r-6-aminocyclohexen-1-ylacetic-acid.jpg "2D Structure of 2-[(6R)-6-aminocyclohexen-1-yl]acetic acid")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | - | 0.5949 | 59.49% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Mitochondria | 0.5003 | 50.03% |
| OATP2B1 inhibitior | - | 0.8502 | 85.02% |
| OATP1B1 inhibitior | + | 0.9646 | 96.46% |
| OATP1B3 inhibitior | + | 0.9391 | 93.91% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9318 | 93.18% |
| P-glycoprotein inhibitior | - | 0.9829 | 98.29% |
| P-glycoprotein substrate | - | 0.9574 | 95.74% |
| CYP3A4 substrate | - | 0.7314 | 73.14% |
| CYP2C9 substrate | + | 0.6147 | 61.47% |
| CYP2D6 substrate | - | 0.7614 | 76.14% |
| CYP3A4 inhibition | - | 0.9222 | 92.22% |
| CYP2C9 inhibition | - | 0.9225 | 92.25% |
| CYP2C19 inhibition | - | 0.9455 | 94.55% |
| CYP2D6 inhibition | - | 0.9544 | 95.44% |
| CYP1A2 inhibition | - | 0.8923 | 89.23% |
| CYP2C8 inhibition | - | 0.8749 | 87.49% |
| CYP inhibitory promiscuity | - | 0.8992 | 89.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7643 | 76.43% |
| Carcinogenicity (trinary) | Non-required | 0.6263 | 62.63% |
| Eye corrosion | - | 0.9688 | 96.88% |
| Eye irritation | + | 0.5593 | 55.93% |
| Skin irritation | - | 0.6567 | 65.67% |
| Skin corrosion | - | 0.8618 | 86.18% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7067 | 70.67% |
| Micronuclear | - | 0.6400 | 64.00% |
| Hepatotoxicity | + | 0.6157 | 61.57% |
| skin sensitisation | - | 0.7961 | 79.61% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6444 | 64.44% |
| Mitochondrial toxicity | + | 0.7125 | 71.25% |
| Nephrotoxicity | - | 0.8415 | 84.15% |
| Acute Oral Toxicity (c) | III | 0.5682 | 56.82% |
| Estrogen receptor binding | - | 0.9568 | 95.68% |
| Androgen receptor binding | - | 0.8526 | 85.26% |
| Thyroid receptor binding | - | 0.8117 | 81.17% |
| Glucocorticoid receptor binding | - | 0.7591 | 75.91% |
| Aromatase binding | - | 0.9084 | 90.84% |
| PPAR gamma | - | 0.6101 | 61.01% |
| Honey bee toxicity | - | 0.9716 | 97.16% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.7768 | 77.68% |
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 | 94.66% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.21% | 90.17% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.85% | 97.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 92.96% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.82% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.24% | 95.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 162978203 |
| LOTUS | LTS0272672 |
| wikiData | Q105291143 |