2-Methoxy-3-propenyl-phenol
| Internal ID | 7a2edd8e-fc63-4fd5-8677-1a48bdd490ff |
| Taxonomy | Benzenoids > Phenols > Methoxyphenols |
| IUPAC Name | 2-methoxy-3-prop-1-enylphenol |
| SMILES (Canonical) | CC=CC1=C(C(=CC=C1)O)OC |
| SMILES (Isomeric) | CC=CC1=C(C(=CC=C1)O)OC |
| InChI | InChI=1S/C10H12O2/c1-3-5-8-6-4-7-9(11)10(8)12-2/h3-7,11H,1-2H3 |
| InChI Key | GVVFZRMBPSZJPL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C10H12O2 |
| Molecular Weight | 164.20 g/mol |
| Exact Mass | 164.083729621 g/mol |
| Topological Polar Surface Area (TPSA) | 29.50 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 2.43 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9959 | 99.59% |
| Caco-2 | + | 0.9153 | 91.53% |
| Blood Brain Barrier | - | 0.5000 | 50.00% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.7978 | 79.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9113 | 91.13% |
| OATP1B3 inhibitior | + | 0.9842 | 98.42% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8957 | 89.57% |
| P-glycoprotein inhibitior | - | 0.9814 | 98.14% |
| P-glycoprotein substrate | - | 0.9540 | 95.40% |
| CYP3A4 substrate | - | 0.6379 | 63.79% |
| CYP2C9 substrate | + | 0.6090 | 60.90% |
| CYP2D6 substrate | - | 0.6893 | 68.93% |
| CYP3A4 inhibition | - | 0.8824 | 88.24% |
| CYP2C9 inhibition | - | 0.9566 | 95.66% |
| CYP2C19 inhibition | - | 0.6639 | 66.39% |
| CYP2D6 inhibition | - | 0.9081 | 90.81% |
| CYP1A2 inhibition | - | 0.5197 | 51.97% |
| CYP2C8 inhibition | - | 0.6647 | 66.47% |
| CYP inhibitory promiscuity | - | 0.5990 | 59.90% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.7349 | 73.49% |
| Carcinogenicity (trinary) | Non-required | 0.5515 | 55.15% |
| Eye corrosion | + | 0.7645 | 76.45% |
| Eye irritation | + | 0.9884 | 98.84% |
| Skin irritation | + | 0.8572 | 85.72% |
| Skin corrosion | - | 0.6213 | 62.13% |
| Ames mutagenesis | - | 0.6200 | 62.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6083 | 60.83% |
| Micronuclear | - | 0.7667 | 76.67% |
| Hepatotoxicity | + | 0.5875 | 58.75% |
| skin sensitisation | + | 0.9461 | 94.61% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.8000 | 80.00% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.6466 | 64.66% |
| Acute Oral Toxicity (c) | III | 0.8899 | 88.99% |
| Estrogen receptor binding | - | 0.7577 | 75.77% |
| Androgen receptor binding | - | 0.8936 | 89.36% |
| Thyroid receptor binding | - | 0.7160 | 71.60% |
| Glucocorticoid receptor binding | - | 0.8995 | 89.95% |
| Aromatase binding | - | 0.8546 | 85.46% |
| PPAR gamma | - | 0.7490 | 74.90% |
| Honey bee toxicity | - | 0.9566 | 95.66% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.5800 | 58.00% |
| Fish aquatic toxicity | + | 0.8290 | 82.90% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 96.72% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 92.15% | 95.56% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 90.17% | 86.33% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 89.14% | 96.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.02% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.99% | 98.95% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.27% | 93.99% |
| CHEMBL2535 | P11166 | Glucose transporter | 88.12% | 98.75% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 86.69% | 94.45% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.22% | 93.31% |
| PubChem | 74069607 |
| LOTUS | LTS0274885 |
| wikiData | Q105021778 |