Phenyl isobutyrate
| Internal ID | 12490a5e-9a1e-4cf8-a151-7caf33a7a636 |
| Taxonomy | Benzenoids > Phenol esters |
| IUPAC Name | phenyl 2-methylpropanoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H12O2/c1-8(2)10(11)12-9-6-4-3-5-7-9/h3-8H,1-2H3 |
| InChI Key | PIZOACXKIKXRDJ-UHFFFAOYSA-N |
| Popularity | 12 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.25 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| 20279-29-2 |
| Phenyl 2-methylpropanoate |
| phenyl 2-methylpropionate |
| Phenyl isobutanoate |
| Isobutyric acid, phenyl ester |
| DTXSID80334133 |
| Propanoic acid, 2-methyl, phenyl ester |
| RefChem:172960 |
| DTXCID90285223 |
| 630-690-4 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 1.0000 | 100.00% |
| Caco-2 | + | 0.7777 | 77.77% |
| Blood Brain Barrier | + | 0.6000 | 60.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.8979 | 89.79% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9719 | 97.19% |
| OATP1B3 inhibitior | + | 0.9751 | 97.51% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8399 | 83.99% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9930 | 99.30% |
| CYP3A4 substrate | - | 0.7255 | 72.55% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8621 | 86.21% |
| CYP3A4 inhibition | - | 0.9778 | 97.78% |
| CYP2C9 inhibition | - | 0.8999 | 89.99% |
| CYP2C19 inhibition | - | 0.8689 | 86.89% |
| CYP2D6 inhibition | - | 0.9620 | 96.20% |
| CYP1A2 inhibition | + | 0.6196 | 61.96% |
| CYP2C8 inhibition | - | 0.9669 | 96.69% |
| CYP inhibitory promiscuity | - | 0.8583 | 85.83% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6160 | 61.60% |
| Carcinogenicity (trinary) | Non-required | 0.6258 | 62.58% |
| Eye corrosion | + | 0.9242 | 92.42% |
| Eye irritation | + | 0.9409 | 94.09% |
| Skin irritation | + | 0.6277 | 62.77% |
| Skin corrosion | - | 0.9156 | 91.56% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7647 | 76.47% |
| Micronuclear | - | 0.8126 | 81.26% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.6587 | 65.87% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.5667 | 56.67% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | + | 0.6341 | 63.41% |
| Acute Oral Toxicity (c) | III | 0.9093 | 90.93% |
| Estrogen receptor binding | - | 0.7747 | 77.47% |
| Androgen receptor binding | - | 0.5848 | 58.48% |
| Thyroid receptor binding | - | 0.8812 | 88.12% |
| Glucocorticoid receptor binding | - | 0.8288 | 82.88% |
| Aromatase binding | - | 0.7952 | 79.52% |
| PPAR gamma | - | 0.7913 | 79.13% |
| Honey bee toxicity | - | 0.8616 | 86.16% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.5445 | 54.45% |
| Fish aquatic toxicity | + | 0.9249 | 92.49% |
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 | 93.91% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.32% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.89% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.51% | 90.17% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 89.23% | 94.62% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.04% | 91.11% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 82.09% | 94.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 81.84% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 81.04% | 96.00% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 80.82% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 80.46% | 94.73% |
| CHEMBL2535 | P11166 | Glucose transporter | 80.31% | 98.75% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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