Propyl phenylacetate
| Internal ID | 3457f59a-a2c2-4549-aad9-602a26a446dc |
| Taxonomy | Benzenoids > Benzene and substituted derivatives |
| IUPAC Name | propyl 2-phenylacetate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H14O2/c1-2-8-13-11(12)9-10-6-4-3-5-7-10/h3-7H,2,8-9H2,1H3 |
| InChI Key | GXXFZZLGPFNITM-UHFFFAOYSA-N |
| Popularity | 18 references in papers |
| Molecular Formula | C11H14O2 |
| Molecular Weight | 178.23 g/mol |
| Exact Mass | 178.099379685 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| propyl 2-phenylacetate |
| Benzeneacetic acid, propyl ester |
| Propyl benzeneacetate |
| Acetic acid, phenyl-, propyl ester |
| FEMA No. 2955 |
| UNII-597S2W2M87 |
| NSC 6579 |
| NSC-6579 |
| EINECS 225-012-5 |
| 597S2W2M87 |
| 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 | + | 0.9737 | 97.37% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Plasma membrane | 0.5069 | 50.69% |
| OATP2B1 inhibitior | - | 0.8641 | 86.41% |
| OATP1B1 inhibitior | + | 0.9145 | 91.45% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.8800 | 88.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7787 | 77.87% |
| P-glycoprotein inhibitior | - | 0.9900 | 99.00% |
| P-glycoprotein substrate | - | 0.9635 | 96.35% |
| CYP3A4 substrate | - | 0.6637 | 66.37% |
| CYP2C9 substrate | - | 0.6120 | 61.20% |
| CYP2D6 substrate | - | 0.8350 | 83.50% |
| CYP3A4 inhibition | - | 0.9429 | 94.29% |
| CYP2C9 inhibition | - | 0.8108 | 81.08% |
| CYP2C19 inhibition | - | 0.6230 | 62.30% |
| CYP2D6 inhibition | - | 0.9017 | 90.17% |
| CYP1A2 inhibition | + | 0.6569 | 65.69% |
| CYP2C8 inhibition | - | 0.6186 | 61.86% |
| CYP inhibitory promiscuity | - | 0.6881 | 68.81% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.5075 | 50.75% |
| Eye corrosion | + | 0.7067 | 70.67% |
| Eye irritation | + | 0.9809 | 98.09% |
| Skin irritation | - | 0.6181 | 61.81% |
| Skin corrosion | - | 0.9936 | 99.36% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6399 | 63.99% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | - | 0.5500 | 55.00% |
| skin sensitisation | + | 0.4898 | 48.98% |
| Respiratory toxicity | - | 0.9000 | 90.00% |
| Reproductive toxicity | - | 0.8121 | 81.21% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | - | 0.5850 | 58.50% |
| Acute Oral Toxicity (c) | III | 0.8062 | 80.62% |
| Estrogen receptor binding | - | 0.8827 | 88.27% |
| Androgen receptor binding | - | 0.8873 | 88.73% |
| Thyroid receptor binding | - | 0.8183 | 81.83% |
| Glucocorticoid receptor binding | - | 0.9057 | 90.57% |
| Aromatase binding | - | 0.8956 | 89.56% |
| PPAR gamma | - | 0.6846 | 68.46% |
| Honey bee toxicity | - | 0.9918 | 99.18% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.6100 | 61.00% |
| Fish aquatic toxicity | + | 0.9784 | 97.84% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 97.80% | 90.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.82% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.64% | 98.95% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 92.16% | 94.62% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.33% | 86.33% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 86.87% | 99.17% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 84.10% | 95.50% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.32% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.70% | 95.56% |