1-Phenoxy-1-pentanol
| Internal ID | 650304a7-aab8-4c22-8b7b-085dc617df27 |
| Taxonomy | Benzenoids > Phenol ethers |
| IUPAC Name | 1-phenoxypentan-1-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O2/c1-2-3-9-11(12)13-10-7-5-4-6-8-10/h4-8,11-12H,2-3,9H2,1H3 |
| InChI Key | JVVOJOLMXDQGSB-UHFFFAOYSA-N |
| Popularity | 30 references in papers |
| Molecular Formula | C11H16O2 |
| Molecular Weight | 180.24 g/mol |
| Exact Mass | 180.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 2.57 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 5 |
| Butylhydroxyanisole; Butylated hydroxyanisole; BHA; E320 |
| 1026388-88-4 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9974 | 99.74% |
| Caco-2 | + | 0.9817 | 98.17% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.7687 | 76.87% |
| OATP2B1 inhibitior | - | 0.8635 | 86.35% |
| OATP1B1 inhibitior | + | 0.9293 | 92.93% |
| OATP1B3 inhibitior | + | 0.9252 | 92.52% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9250 | 92.50% |
| BSEP inhibitior | - | 0.9612 | 96.12% |
| P-glycoprotein inhibitior | - | 0.9801 | 98.01% |
| P-glycoprotein substrate | - | 0.8855 | 88.55% |
| CYP3A4 substrate | - | 0.6115 | 61.15% |
| CYP2C9 substrate | - | 0.8229 | 82.29% |
| CYP2D6 substrate | - | 0.6830 | 68.30% |
| CYP3A4 inhibition | - | 0.9107 | 91.07% |
| CYP2C9 inhibition | - | 0.8777 | 87.77% |
| CYP2C19 inhibition | - | 0.5216 | 52.16% |
| CYP2D6 inhibition | - | 0.8936 | 89.36% |
| CYP1A2 inhibition | + | 0.5878 | 58.78% |
| CYP2C8 inhibition | - | 0.8658 | 86.58% |
| CYP inhibitory promiscuity | - | 0.7925 | 79.25% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6946 | 69.46% |
| Carcinogenicity (trinary) | Non-required | 0.6033 | 60.33% |
| Eye corrosion | - | 0.7885 | 78.85% |
| Eye irritation | + | 0.6885 | 68.85% |
| Skin irritation | + | 0.7419 | 74.19% |
| Skin corrosion | + | 0.6748 | 67.48% |
| Ames mutagenesis | - | 0.9200 | 92.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4593 | 45.93% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5065 | 50.65% |
| skin sensitisation | + | 0.6992 | 69.92% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.5465 | 54.65% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.5129 | 51.29% |
| Acute Oral Toxicity (c) | III | 0.7637 | 76.37% |
| Estrogen receptor binding | - | 0.8177 | 81.77% |
| Androgen receptor binding | - | 0.7479 | 74.79% |
| Thyroid receptor binding | - | 0.5404 | 54.04% |
| Glucocorticoid receptor binding | - | 0.8952 | 89.52% |
| Aromatase binding | - | 0.9316 | 93.16% |
| PPAR gamma | - | 0.6161 | 61.61% |
| Honey bee toxicity | - | 0.9875 | 98.75% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6032 | 60.32% |
| Fish aquatic toxicity | + | 0.8552 | 85.52% |
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 | 97.37% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.16% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 93.48% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.85% | 99.17% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.99% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.77% | 91.11% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 88.37% | 86.33% |
| CHEMBL1821 | P08173 | Muscarinic acetylcholine receptor M4 | 87.19% | 94.08% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 85.96% | 95.56% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 85.35% | 93.56% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.85% | 92.08% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.76% | 94.73% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 81.17% | 94.62% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 80.65% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 10149043 |
| LOTUS | LTS0185302 |
| wikiData | Q104375634 |