3-Butylphenol
| Internal ID | db9c6f58-6200-4f96-8fe5-c37d00e4e045 |
| Taxonomy | Benzenoids > Phenols > 1-hydroxy-4-unsubstituted benzenoids |
| IUPAC Name | 3-butylphenol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C10H14O/c1-2-3-5-9-6-4-7-10(11)8-9/h4,6-8,11H,2-3,5H2,1H3 |
| InChI Key | MQSXUKPGWMJYBT-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C10H14O |
| Molecular Weight | 150.22 g/mol |
| Exact Mass | 150.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 2.73 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| Phenol, 3-butyl- |
| m-Butylphenol |
| PHENOL, m-BUTYL- |
| UNII-4750GDF6TN |
| m-Hydroxybutylbenzene |
| 4750GDF6TN |
| EINECS 223-790-0 |
| M-HYDROXY-N-BUTYLBENZENE |
| DTXSID60193725 |
| RefChem:93304 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9957 | 99.57% |
| Caco-2 | + | 0.9642 | 96.42% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.6401 | 64.01% |
| OATP2B1 inhibitior | - | 0.8622 | 86.22% |
| OATP1B1 inhibitior | + | 0.8504 | 85.04% |
| OATP1B3 inhibitior | + | 0.9593 | 95.93% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9098 | 90.98% |
| P-glycoprotein inhibitior | - | 0.9916 | 99.16% |
| P-glycoprotein substrate | + | 0.5055 | 50.55% |
| CYP3A4 substrate | - | 0.6071 | 60.71% |
| CYP2C9 substrate | - | 0.7842 | 78.42% |
| CYP2D6 substrate | + | 0.4159 | 41.59% |
| CYP3A4 inhibition | - | 0.8117 | 81.17% |
| CYP2C9 inhibition | - | 0.7964 | 79.64% |
| CYP2C19 inhibition | - | 0.5825 | 58.25% |
| CYP2D6 inhibition | - | 0.8743 | 87.43% |
| CYP1A2 inhibition | + | 0.7842 | 78.42% |
| CYP2C8 inhibition | + | 0.6786 | 67.86% |
| CYP inhibitory promiscuity | - | 0.6144 | 61.44% |
| UGT catelyzed | - | 0.5000 | 50.00% |
| Carcinogenicity (binary) | - | 0.6911 | 69.11% |
| Carcinogenicity (trinary) | Non-required | 0.6340 | 63.40% |
| Eye corrosion | + | 0.9799 | 97.99% |
| Eye irritation | + | 0.9572 | 95.72% |
| Skin irritation | + | 0.8585 | 85.85% |
| Skin corrosion | + | 0.9749 | 97.49% |
| Ames mutagenesis | - | 0.6900 | 69.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6704 | 67.04% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6668 | 66.68% |
| skin sensitisation | + | 0.9099 | 90.99% |
| Respiratory toxicity | - | 0.6556 | 65.56% |
| Reproductive toxicity | - | 0.5632 | 56.32% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | - | 0.7340 | 73.40% |
| Acute Oral Toxicity (c) | III | 0.6882 | 68.82% |
| Estrogen receptor binding | - | 0.8061 | 80.61% |
| Androgen receptor binding | - | 0.6302 | 63.02% |
| Thyroid receptor binding | - | 0.7622 | 76.22% |
| Glucocorticoid receptor binding | - | 0.8292 | 82.92% |
| Aromatase binding | - | 0.7983 | 79.83% |
| PPAR gamma | - | 0.6723 | 67.23% |
| Honey bee toxicity | - | 0.9931 | 99.31% |
| Biodegradation | - | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | + | 0.6332 | 63.32% |
| Fish aquatic toxicity | + | 0.9115 | 91.15% |
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 | 98.86% | 98.95% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 92.94% | 86.33% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 92.61% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.31% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 90.60% | 99.17% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 90.45% | 94.73% |
| CHEMBL240 | Q12809 | HERG | 88.69% | 89.76% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 84.87% | 93.31% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 83.30% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 81.64% | 95.56% |
| CHEMBL2535 | P11166 | Glucose transporter | 81.55% | 98.75% |
| CHEMBL1951 | P21397 | Monoamine oxidase A | 81.50% | 91.49% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 81.01% | 95.93% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 80.54% | 91.71% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 19994 |
| LOTUS | LTS0268288 |
| wikiData | Q27259006 |