3-Ethylacetophenone
| Internal ID | 6078343f-65cd-4024-af35-83da6d7c3c51 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | 1-(3-ethylphenyl)ethanone |
| SMILES (Canonical) | CCC1=CC(=CC=C1)C(=O)C |
| SMILES (Isomeric) | CCC1=CC(=CC=C1)C(=O)C |
| InChI | InChI=1S/C10H12O/c1-3-9-5-4-6-10(7-9)8(2)11/h4-7H,3H2,1-2H3 |
| InChI Key | ZRYRILAFFDKOPB-UHFFFAOYSA-N |
| Popularity | 21 references in papers |
| Molecular Formula | C10H12O |
| Molecular Weight | 148.20 g/mol |
| Exact Mass | 148.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 2.40 |
| Atomic LogP (AlogP) | 2.45 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 22699-70-3 |
| 1-(3-Ethylphenyl)ethan-1-one |
| m-Ethylacetophenone |
| Acetophenone, 3-ethyl- |
| DTXSID20177223 |
| RefChem:552425 |
| DTXCID2099714 |
| 995-220-5 |
| 1-(3-Ethylphenyl)ethanone |
| 3'-ETHYLACETOPHENONE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9972 | 99.72% |
| Caco-2 | + | 0.9228 | 92.28% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.7000 | 70.00% |
| Subcellular localzation | Mitochondria | 0.6941 | 69.41% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9459 | 94.59% |
| OATP1B3 inhibitior | + | 0.9627 | 96.27% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8470 | 84.70% |
| P-glycoprotein inhibitior | - | 0.9843 | 98.43% |
| P-glycoprotein substrate | - | 0.8366 | 83.66% |
| CYP3A4 substrate | - | 0.7132 | 71.32% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.7338 | 73.38% |
| CYP3A4 inhibition | - | 0.9555 | 95.55% |
| CYP2C9 inhibition | - | 0.9228 | 92.28% |
| CYP2C19 inhibition | - | 0.8532 | 85.32% |
| CYP2D6 inhibition | - | 0.9295 | 92.95% |
| CYP1A2 inhibition | + | 0.6566 | 65.66% |
| CYP2C8 inhibition | - | 0.8193 | 81.93% |
| CYP inhibitory promiscuity | - | 0.6383 | 63.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5481 | 54.81% |
| Carcinogenicity (trinary) | Non-required | 0.6739 | 67.39% |
| Eye corrosion | + | 0.9515 | 95.15% |
| Eye irritation | + | 0.9950 | 99.50% |
| Skin irritation | + | 0.8723 | 87.23% |
| Skin corrosion | - | 0.9541 | 95.41% |
| Ames mutagenesis | - | 0.7400 | 74.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5466 | 54.66% |
| Micronuclear | - | 0.9100 | 91.00% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9744 | 97.44% |
| Respiratory toxicity | - | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6797 | 67.97% |
| Acute Oral Toxicity (c) | III | 0.9017 | 90.17% |
| Estrogen receptor binding | - | 0.9379 | 93.79% |
| Androgen receptor binding | - | 0.8381 | 83.81% |
| Thyroid receptor binding | - | 0.8343 | 83.43% |
| Glucocorticoid receptor binding | - | 0.9290 | 92.90% |
| Aromatase binding | - | 0.7975 | 79.75% |
| PPAR gamma | - | 0.9511 | 95.11% |
| Honey bee toxicity | - | 0.9856 | 98.56% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.7303 | 73.03% |
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 | 96.55% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.14% | 86.33% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 91.54% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 89.97% | 94.73% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.52% | 90.17% |
| CHEMBL2535 | P11166 | Glucose transporter | 86.63% | 98.75% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.95% | 99.17% |
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A | 84.15% | 87.67% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 83.57% | 96.95% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.57% | 97.21% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.96% | 100.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
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