2-(3-Methoxy-4-methylphenyl)propan-2-ol
| Internal ID | db75ce7d-69a8-441c-a51f-b92db06eaf00 |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Phenylpropanes |
| IUPAC Name | 2-(3-methoxy-4-methylphenyl)propan-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H16O2/c1-8-5-6-9(11(2,3)12)7-10(8)13-4/h5-7,12H,1-4H3 |
| InChI Key | SXZWEDHVLUGDCG-UHFFFAOYSA-N |
| Popularity | 0 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 | 2.00 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 2-(3-methoxy-4-methylphenyl)propan-2-ol |
| EN300-1845833 |
| 40180-62-9 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9944 | 99.44% |
| Caco-2 | + | 0.7314 | 73.14% |
| Blood Brain Barrier | + | 0.7000 | 70.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Mitochondria | 0.9024 | 90.24% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9577 | 95.77% |
| OATP1B3 inhibitior | + | 0.9733 | 97.33% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8594 | 85.94% |
| P-glycoprotein inhibitior | - | 0.9596 | 95.96% |
| P-glycoprotein substrate | - | 0.9193 | 91.93% |
| CYP3A4 substrate | - | 0.6027 | 60.27% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | + | 0.3500 | 35.00% |
| CYP3A4 inhibition | - | 0.8145 | 81.45% |
| CYP2C9 inhibition | - | 0.9200 | 92.00% |
| CYP2C19 inhibition | - | 0.7903 | 79.03% |
| CYP2D6 inhibition | - | 0.9142 | 91.42% |
| CYP1A2 inhibition | + | 0.5624 | 56.24% |
| CYP2C8 inhibition | - | 0.5769 | 57.69% |
| CYP inhibitory promiscuity | - | 0.7835 | 78.35% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7052 | 70.52% |
| Carcinogenicity (trinary) | Non-required | 0.6353 | 63.53% |
| Eye corrosion | + | 0.7706 | 77.06% |
| Eye irritation | + | 0.9912 | 99.12% |
| Skin irritation | + | 0.6562 | 65.62% |
| Skin corrosion | - | 0.5468 | 54.68% |
| Ames mutagenesis | - | 0.7500 | 75.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6726 | 67.26% |
| Micronuclear | - | 0.9326 | 93.26% |
| Hepatotoxicity | - | 0.5060 | 50.60% |
| skin sensitisation | + | 0.6011 | 60.11% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | - | 0.6778 | 67.78% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | - | 0.5580 | 55.80% |
| Acute Oral Toxicity (c) | III | 0.8429 | 84.29% |
| Estrogen receptor binding | + | 0.5429 | 54.29% |
| Androgen receptor binding | - | 0.8123 | 81.23% |
| Thyroid receptor binding | - | 0.7067 | 70.67% |
| Glucocorticoid receptor binding | - | 0.8000 | 80.00% |
| Aromatase binding | - | 0.7914 | 79.14% |
| PPAR gamma | - | 0.8285 | 82.85% |
| Honey bee toxicity | - | 0.9788 | 97.88% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8133 | 81.33% |
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 |
|---|---|---|---|---|
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.11% | 93.65% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.56% | 86.33% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.49% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 87.32% | 95.56% |
| CHEMBL225 | P28335 | Serotonin 2c (5-HT2c) receptor | 86.48% | 89.62% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 86.35% | 96.09% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 83.87% | 92.68% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 83.19% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 83.08% | 98.75% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 82.96% | 85.14% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 82.87% | 94.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 82.67% | 98.95% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 81.95% | 100.00% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.94% | 94.73% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 80.86% | 99.17% |
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 | 58551788 |
| LOTUS | LTS0139547 |
| wikiData | Q103788353 |