Octyl 4-hydroxybenzoate
| Internal ID | d17c137a-6974-43df-a781-f21d942824bf |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > p-Hydroxybenzoic acid esters > p-Hydroxybenzoic acid alkyl esters |
| IUPAC Name | octyl 4-hydroxybenzoate |
| SMILES (Canonical) | CCCCCCCCOC(=O)C1=CC=C(C=C1)O |
| SMILES (Isomeric) | CCCCCCCCOC(=O)C1=CC=C(C=C1)O |
| InChI | InChI=1S/C15H22O3/c1-2-3-4-5-6-7-12-18-15(17)13-8-10-14(16)11-9-13/h8-11,16H,2-7,12H2,1H3 |
| InChI Key | RIKCMEDSBFQFAL-UHFFFAOYSA-N |
| Popularity | 11 references in papers |
| Molecular Formula | C15H22O3 |
| Molecular Weight | 250.33 g/mol |
| Exact Mass | 250.15689456 g/mol |
| Topological Polar Surface Area (TPSA) | 46.50 Ų |
| XlogP | 5.40 |
| Atomic LogP (AlogP) | 3.91 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 8 |
| 1219-38-1 |
| N-OCTYL 4-HYDROXYBENZOATE |
| Octylparaben |
| Octyl paraben |
| Benzoic acid, 4-hydroxy-, octyl ester |
| Octyl p-hydroxybenzoate |
| p-Hydroxybenzoic acid octyl ester |
| p-Oxybenzoesaureoctylester |
| BENZOIC ACID, p-HYDROXY-, OCTYL ESTER |
| p-Oxybenzoesaureoctylester [German] |
| 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 | + | 0.8281 | 82.81% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.8714 | 87.14% |
| Subcellular localzation | Mitochondria | 0.8282 | 82.82% |
| OATP2B1 inhibitior | - | 0.8612 | 86.12% |
| OATP1B1 inhibitior | + | 0.8657 | 86.57% |
| OATP1B3 inhibitior | + | 0.9291 | 92.91% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.8403 | 84.03% |
| P-glycoprotein inhibitior | - | 0.9130 | 91.30% |
| P-glycoprotein substrate | - | 0.8606 | 86.06% |
| CYP3A4 substrate | - | 0.5736 | 57.36% |
| CYP2C9 substrate | - | 0.6075 | 60.75% |
| CYP2D6 substrate | - | 0.8010 | 80.10% |
| CYP3A4 inhibition | - | 0.8309 | 83.09% |
| CYP2C9 inhibition | - | 0.8653 | 86.53% |
| CYP2C19 inhibition | + | 0.5913 | 59.13% |
| CYP2D6 inhibition | - | 0.8558 | 85.58% |
| CYP1A2 inhibition | + | 0.6807 | 68.07% |
| CYP2C8 inhibition | + | 0.8356 | 83.56% |
| CYP inhibitory promiscuity | - | 0.8427 | 84.27% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8123 | 81.23% |
| Carcinogenicity (trinary) | Non-required | 0.6495 | 64.95% |
| Eye corrosion | - | 0.9405 | 94.05% |
| Eye irritation | + | 0.9863 | 98.63% |
| Skin irritation | - | 0.8255 | 82.55% |
| Skin corrosion | - | 0.9776 | 97.76% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4150 | 41.50% |
| Micronuclear | - | 0.9800 | 98.00% |
| Hepatotoxicity | + | 0.5327 | 53.27% |
| skin sensitisation | - | 0.7118 | 71.18% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.8290 | 82.90% |
| Mitochondrial toxicity | - | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5844 | 58.44% |
| Acute Oral Toxicity (c) | III | 0.7446 | 74.46% |
| Estrogen receptor binding | + | 0.8923 | 89.23% |
| Androgen receptor binding | + | 0.8768 | 87.68% |
| Thyroid receptor binding | + | 0.5943 | 59.43% |
| Glucocorticoid receptor binding | - | 0.8124 | 81.24% |
| Aromatase binding | + | 0.5396 | 53.96% |
| PPAR gamma | + | 0.7787 | 77.87% |
| Honey bee toxicity | - | 0.9939 | 99.39% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.6852 | 68.52% |
| Fish aquatic toxicity | + | 0.9874 | 98.74% |
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 |
|---|---|---|---|---|
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 96.63% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.13% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.43% | 96.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 91.45% | 92.08% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.19% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.52% | 94.73% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.47% | 93.04% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.24% | 97.29% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.58% | 100.00% |
| CHEMBL3194 | P02766 | Transthyretin | 81.00% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 80.93% | 100.00% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 80.08% | 91.49% |
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 | 14642 |
| LOTUS | LTS0115735 |
| wikiData | Q27260531 |