1-(9H-carbazol-1-yl)ethanone
| Internal ID | 872fd154-6c08-4f2b-ac47-ebb6442c581d |
| Taxonomy | Organoheterocyclic compounds > Indoles and derivatives > Carbazoles |
| IUPAC Name | 1-(9H-carbazol-1-yl)ethanone |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H11NO/c1-9(16)10-6-4-7-12-11-5-2-3-8-13(11)15-14(10)12/h2-8,15H,1H3 |
| InChI Key | DJKHQIBUPFQJAI-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C14H11NO |
| Molecular Weight | 209.24 g/mol |
| Exact Mass | 209.084063974 g/mol |
| Topological Polar Surface Area (TPSA) | 32.90 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 3.52 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| ACETYLCARBAZOLE |
| 23592-69-0 |
| SCHEMBL159997 |
| DTXSID40364850 |
| AE-406/41056310 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.6173 | 61.73% |
| Blood Brain Barrier | + | 0.9379 | 93.79% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.5083 | 50.83% |
| OATP2B1 inhibitior | - | 0.8610 | 86.10% |
| OATP1B1 inhibitior | + | 0.9162 | 91.62% |
| OATP1B3 inhibitior | + | 0.9653 | 96.53% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | + | 0.7091 | 70.91% |
| P-glycoprotein inhibitior | - | 0.9196 | 91.96% |
| P-glycoprotein substrate | - | 0.8872 | 88.72% |
| CYP3A4 substrate | - | 0.5601 | 56.01% |
| CYP2C9 substrate | + | 0.6093 | 60.93% |
| CYP2D6 substrate | - | 0.8466 | 84.66% |
| CYP3A4 inhibition | - | 0.6702 | 67.02% |
| CYP2C9 inhibition | - | 0.5573 | 55.73% |
| CYP2C19 inhibition | + | 0.7469 | 74.69% |
| CYP2D6 inhibition | - | 0.6707 | 67.07% |
| CYP1A2 inhibition | + | 0.9611 | 96.11% |
| CYP2C8 inhibition | - | 0.7228 | 72.28% |
| CYP inhibitory promiscuity | + | 0.6842 | 68.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8000 | 80.00% |
| Carcinogenicity (trinary) | Non-required | 0.4519 | 45.19% |
| Eye corrosion | - | 0.9810 | 98.10% |
| Eye irritation | + | 0.7058 | 70.58% |
| Skin irritation | - | 0.5586 | 55.86% |
| Skin corrosion | - | 0.9783 | 97.83% |
| Ames mutagenesis | + | 0.7100 | 71.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6272 | 62.72% |
| Micronuclear | + | 0.7959 | 79.59% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8147 | 81.47% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.7111 | 71.11% |
| Mitochondrial toxicity | - | 0.7250 | 72.50% |
| Nephrotoxicity | + | 0.4608 | 46.08% |
| Acute Oral Toxicity (c) | III | 0.7403 | 74.03% |
| Estrogen receptor binding | + | 0.9047 | 90.47% |
| Androgen receptor binding | - | 0.5142 | 51.42% |
| Thyroid receptor binding | + | 0.5538 | 55.38% |
| Glucocorticoid receptor binding | + | 0.9234 | 92.34% |
| Aromatase binding | + | 0.8748 | 87.48% |
| PPAR gamma | - | 0.5533 | 55.33% |
| Honey bee toxicity | - | 0.9305 | 93.05% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | - | 0.5428 | 54.28% |
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 | 93.14% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.07% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.25% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 91.09% | 91.11% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 84.90% | 99.23% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.45% | 95.50% |
| CHEMBL2321614 | Q9NPC2 | Potassium channel subfamily K member 9 | 83.46% | 80.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 82.58% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 82.00% | 94.45% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.45% | 94.73% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.61% | 91.49% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 1712586 |
| LOTUS | LTS0266562 |
| wikiData | Q82149030 |