2-Phenylbutanoate
| Internal ID | 0f5f7f43-6345-4062-8254-11614c896fa7 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 2-phenylbutanoate |
| SMILES (Canonical) | CCC(C1=CC=CC=C1)C(=O)[O-] |
| SMILES (Isomeric) | CCC(C1=CC=CC=C1)C(=O)[O-] |
| InChI | InChI=1S/C10H12O2/c1-2-9(10(11)12)8-6-4-3-5-7-8/h3-7,9H,2H2,1H3,(H,11,12)/p-1 |
| InChI Key | OFJWFSNDPCAWDK-UHFFFAOYSA-M |
| Popularity | 0 references in papers |
| Molecular Formula | C10H11O2- |
| Molecular Weight | 163.19 g/mol |
| Exact Mass | 163.075904589 g/mol |
| Topological Polar Surface Area (TPSA) | 40.10 Ų |
| XlogP | 3.00 |
| Atomic LogP (AlogP) | 0.93 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| OFJWFSNDPCAWDK-UHFFFAOYSA-M |
| AKOS024437759 |
| NCGC00178059-01 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9927 | 99.27% |
| Caco-2 | + | 0.8567 | 85.67% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Mitochondria | 0.6581 | 65.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9438 | 94.38% |
| OATP1B3 inhibitior | + | 0.9597 | 95.97% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.8865 | 88.65% |
| P-glycoprotein inhibitior | - | 0.9941 | 99.41% |
| P-glycoprotein substrate | - | 0.9687 | 96.87% |
| CYP3A4 substrate | - | 0.7770 | 77.70% |
| CYP2C9 substrate | + | 0.6302 | 63.02% |
| CYP2D6 substrate | - | 0.8794 | 87.94% |
| CYP3A4 inhibition | - | 0.9768 | 97.68% |
| CYP2C9 inhibition | - | 0.8964 | 89.64% |
| CYP2C19 inhibition | - | 0.9488 | 94.88% |
| CYP2D6 inhibition | - | 0.9432 | 94.32% |
| CYP1A2 inhibition | - | 0.6138 | 61.38% |
| CYP2C8 inhibition | - | 0.9791 | 97.91% |
| CYP inhibitory promiscuity | - | 0.9065 | 90.65% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5811 | 58.11% |
| Carcinogenicity (trinary) | Non-required | 0.6552 | 65.52% |
| Eye corrosion | + | 0.8777 | 87.77% |
| Eye irritation | + | 0.9243 | 92.43% |
| Skin irritation | + | 0.9202 | 92.02% |
| Skin corrosion | + | 0.6441 | 64.41% |
| Ames mutagenesis | - | 0.8270 | 82.70% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7713 | 77.13% |
| Micronuclear | - | 0.8200 | 82.00% |
| Hepatotoxicity | + | 0.6500 | 65.00% |
| skin sensitisation | + | 0.6295 | 62.95% |
| Respiratory toxicity | - | 0.5333 | 53.33% |
| Reproductive toxicity | - | 0.7000 | 70.00% |
| Mitochondrial toxicity | - | 0.7500 | 75.00% |
| Nephrotoxicity | - | 0.7690 | 76.90% |
| Acute Oral Toxicity (c) | III | 0.8969 | 89.69% |
| Estrogen receptor binding | - | 0.9483 | 94.83% |
| Androgen receptor binding | - | 0.8733 | 87.33% |
| Thyroid receptor binding | - | 0.8814 | 88.14% |
| Glucocorticoid receptor binding | - | 0.9394 | 93.94% |
| Aromatase binding | - | 0.9292 | 92.92% |
| PPAR gamma | - | 0.6914 | 69.14% |
| Honey bee toxicity | - | 0.9735 | 97.35% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.5500 | 55.00% |
| Fish aquatic toxicity | + | 0.9125 | 91.25% |
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 | 95.51% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.58% | 96.09% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 90.17% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.17% | 86.33% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 84.18% | 90.17% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 83.80% | 94.08% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 83.77% | 94.62% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.36% | 94.73% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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