2-(4-Methylphenyl)-2-oxoethyl benzoate
| Internal ID | 8ed2c30d-4ae4-4260-82f5-32f6fd31064d |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Carbonyl compounds > Phenylketones > Alkyl-phenylketones |
| IUPAC Name | [2-(4-methylphenyl)-2-oxoethyl] benzoate |
| SMILES (Canonical) | CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2 |
| SMILES (Isomeric) | CC1=CC=C(C=C1)C(=O)COC(=O)C2=CC=CC=C2 |
| InChI | InChI=1S/C16H14O3/c1-12-7-9-13(10-8-12)15(17)11-19-16(18)14-5-3-2-4-6-14/h2-10H,11H2,1H3 |
| InChI Key | MOQJUCOQKPYFJZ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H14O3 |
| Molecular Weight | 254.28 g/mol |
| Exact Mass | 254.094294304 g/mol |
| Topological Polar Surface Area (TPSA) | 43.40 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.03 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| [2-(4-methylphenyl)-2-oxoethyl] benzoate |
| 5229-48-1 |
| CBMicro_012000 |
| Oprea1_746594 |
| DTXSID70355019 |
| SMSF0004959 |
| CB15499 |
| BIM-0012093.P001 |
| SR-01000199719 |
| SR-01000199719-1 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9922 | 99.22% |
| Caco-2 | + | 0.7994 | 79.94% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Mitochondria | 0.9374 | 93.74% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9532 | 95.32% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | + | 0.8343 | 83.43% |
| P-glycoprotein inhibitior | - | 0.8985 | 89.85% |
| P-glycoprotein substrate | - | 0.9694 | 96.94% |
| CYP3A4 substrate | - | 0.6712 | 67.12% |
| CYP2C9 substrate | - | 0.8008 | 80.08% |
| CYP2D6 substrate | - | 0.8776 | 87.76% |
| CYP3A4 inhibition | - | 0.9262 | 92.62% |
| CYP2C9 inhibition | + | 0.7543 | 75.43% |
| CYP2C19 inhibition | + | 0.6379 | 63.79% |
| CYP2D6 inhibition | - | 0.9475 | 94.75% |
| CYP1A2 inhibition | + | 0.7771 | 77.71% |
| CYP2C8 inhibition | + | 0.4690 | 46.90% |
| CYP inhibitory promiscuity | + | 0.6893 | 68.93% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6297 | 62.97% |
| Carcinogenicity (trinary) | Non-required | 0.6688 | 66.88% |
| Eye corrosion | - | 0.8288 | 82.88% |
| Eye irritation | + | 0.9099 | 90.99% |
| Skin irritation | - | 0.8333 | 83.33% |
| Skin corrosion | - | 0.9610 | 96.10% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5000 | 50.00% |
| Micronuclear | - | 0.6923 | 69.23% |
| Hepatotoxicity | + | 0.6035 | 60.35% |
| skin sensitisation | - | 0.6233 | 62.33% |
| Respiratory toxicity | - | 0.8222 | 82.22% |
| Reproductive toxicity | - | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.5762 | 57.62% |
| Acute Oral Toxicity (c) | III | 0.5397 | 53.97% |
| Estrogen receptor binding | + | 0.6350 | 63.50% |
| Androgen receptor binding | + | 0.5982 | 59.82% |
| Thyroid receptor binding | - | 0.8551 | 85.51% |
| Glucocorticoid receptor binding | - | 0.8466 | 84.66% |
| Aromatase binding | + | 0.6684 | 66.84% |
| PPAR gamma | - | 0.8215 | 82.15% |
| Honey bee toxicity | - | 0.9667 | 96.67% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9453 | 94.53% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein |
316.2 nM |
Potency |
via Super-PRED
|
| CHEMBL1293294 | P51151 | Ras-related protein Rab-9A |
562.3 nM |
Potency |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 94.16% | 86.33% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 91.07% | 95.56% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.04% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.28% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.84% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 86.61% | 94.62% |
| CHEMBL6007 | O75762 | Transient receptor potential cation channel subfamily A member 1 | 85.80% | 92.17% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 84.58% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.82% | 94.73% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 81.94% | 95.50% |
| CHEMBL240 | Q12809 | HERG | 81.38% | 89.76% |
| CHEMBL5028 | O14672 | ADAM10 | 80.90% | 97.50% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.71% | 96.00% |
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