1-deuterio-2-phenyl(113C)ethanone
| Internal ID | fa67f14e-f71b-4551-8505-270eb7e44204 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylacetaldehydes |
| IUPAC Name | 1-deuterio-2-phenyl(113C)ethanone |
| SMILES (Canonical) | C1=CC=C(C=C1)CC=O |
| SMILES (Isomeric) | [2H][13C](=O)CC1=CC=CC=C1 |
| InChI | InChI=1S/C8H8O/c9-7-6-8-4-2-1-3-5-8/h1-5,7H,6H2/i7+1D |
| InChI Key | DTUQWGWMVIHBKE-PXLNOETPSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C8H8O |
| Molecular Weight | 122.15 g/mol |
| Exact Mass | 122.067146456 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.80 |
| Atomic LogP (AlogP) | 1.43 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9950 | 99.50% |
| Caco-2 | + | 0.9500 | 95.00% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Mitochondria | 0.5919 | 59.19% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9594 | 95.94% |
| OATP1B3 inhibitior | + | 0.9645 | 96.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8134 | 81.34% |
| P-glycoprotein inhibitior | - | 0.9901 | 99.01% |
| P-glycoprotein substrate | - | 0.9910 | 99.10% |
| CYP3A4 substrate | - | 0.7770 | 77.70% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.6612 | 66.12% |
| CYP3A4 inhibition | - | 0.9593 | 95.93% |
| CYP2C9 inhibition | - | 0.9404 | 94.04% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.9502 | 95.02% |
| CYP1A2 inhibition | + | 0.5562 | 55.62% |
| CYP2C8 inhibition | - | 0.9086 | 90.86% |
| CYP inhibitory promiscuity | - | 0.7643 | 76.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5464 | 54.64% |
| Carcinogenicity (trinary) | Non-required | 0.7290 | 72.90% |
| Eye corrosion | + | 0.9967 | 99.67% |
| Eye irritation | + | 0.9701 | 97.01% |
| Skin irritation | + | 0.9734 | 97.34% |
| Skin corrosion | + | 0.9383 | 93.83% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8352 | 83.52% |
| Micronuclear | - | 0.8415 | 84.15% |
| Hepatotoxicity | + | 0.6128 | 61.28% |
| skin sensitisation | + | 0.9765 | 97.65% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.7222 | 72.22% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.6627 | 66.27% |
| Acute Oral Toxicity (c) | III | 0.9328 | 93.28% |
| Estrogen receptor binding | - | 0.9265 | 92.65% |
| Androgen receptor binding | - | 0.9084 | 90.84% |
| Thyroid receptor binding | - | 0.7864 | 78.64% |
| Glucocorticoid receptor binding | - | 0.7094 | 70.94% |
| Aromatase binding | - | 0.8180 | 81.80% |
| PPAR gamma | - | 0.6181 | 61.81% |
| Honey bee toxicity | - | 0.9855 | 98.55% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6000 | 60.00% |
| Fish aquatic toxicity | - | 0.4110 | 41.10% |
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 | 92.19% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.13% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 91.33% | 90.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 84.84% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 82.87% | 94.62% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.28% | 95.50% |
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compound!
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