Methyl 4-(2-hydroxybut-3-ynoxy)benzoate
| Internal ID | cfb70586-b188-43b0-9330-ecd69695934f |
| Taxonomy | Benzenoids > Benzene and substituted derivatives > Benzoic acids and derivatives > Benzoic acid esters |
| IUPAC Name | methyl 4-(2-hydroxybut-3-ynoxy)benzoate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H12O4/c1-3-10(13)8-16-11-6-4-9(5-7-11)12(14)15-2/h1,4-7,10,13H,8H2,2H3 |
| InChI Key | XHEHRJGOTYDGPW-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H12O4 |
| Molecular Weight | 220.22 g/mol |
| Exact Mass | 220.07355886 g/mol |
| Topological Polar Surface Area (TPSA) | 55.80 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 0.85 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9837 | 98.37% |
| Caco-2 | + | 0.8189 | 81.89% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.9044 | 90.44% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9297 | 92.97% |
| OATP1B3 inhibitior | + | 0.9485 | 94.85% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 1.0000 | 100.00% |
| BSEP inhibitior | - | 0.9041 | 90.41% |
| P-glycoprotein inhibitior | - | 0.9844 | 98.44% |
| P-glycoprotein substrate | - | 0.8813 | 88.13% |
| CYP3A4 substrate | - | 0.5655 | 56.55% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7714 | 77.14% |
| CYP3A4 inhibition | - | 0.9108 | 91.08% |
| CYP2C9 inhibition | - | 0.9669 | 96.69% |
| CYP2C19 inhibition | - | 0.9770 | 97.70% |
| CYP2D6 inhibition | - | 0.9715 | 97.15% |
| CYP1A2 inhibition | - | 0.9008 | 90.08% |
| CYP2C8 inhibition | - | 0.6117 | 61.17% |
| CYP inhibitory promiscuity | - | 0.9307 | 93.07% |
| UGT catelyzed | - | 0.8000 | 80.00% |
| Carcinogenicity (binary) | - | 0.7424 | 74.24% |
| Carcinogenicity (trinary) | Non-required | 0.6987 | 69.87% |
| Eye corrosion | - | 0.8967 | 89.67% |
| Eye irritation | - | 0.4774 | 47.74% |
| Skin irritation | + | 0.5147 | 51.47% |
| Skin corrosion | - | 0.9096 | 90.96% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6020 | 60.20% |
| Micronuclear | - | 0.5847 | 58.47% |
| Hepatotoxicity | + | 0.5982 | 59.82% |
| skin sensitisation | - | 0.8022 | 80.22% |
| Respiratory toxicity | + | 0.5556 | 55.56% |
| Reproductive toxicity | - | 0.6444 | 64.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | - | 0.7052 | 70.52% |
| Acute Oral Toxicity (c) | III | 0.7470 | 74.70% |
| Estrogen receptor binding | - | 0.4910 | 49.10% |
| Androgen receptor binding | - | 0.5399 | 53.99% |
| Thyroid receptor binding | - | 0.7046 | 70.46% |
| Glucocorticoid receptor binding | - | 0.6118 | 61.18% |
| Aromatase binding | + | 0.5594 | 55.94% |
| PPAR gamma | + | 0.6875 | 68.75% |
| Honey bee toxicity | - | 0.9560 | 95.60% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | - | 0.4625 | 46.25% |
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 |
|---|---|---|---|---|
| CHEMBL4208 | P20618 | Proteasome component C5 | 95.43% | 90.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.16% | 99.17% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.76% | 96.09% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 93.60% | 92.51% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 90.33% | 90.17% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.02% | 91.11% |
| CHEMBL3437 | Q16853 | Amine oxidase, copper containing | 88.61% | 94.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 88.59% | 96.00% |
| CHEMBL2535 | P11166 | Glucose transporter | 87.10% | 98.75% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.61% | 98.95% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.99% | 94.73% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.74% | 86.33% |
| CHEMBL2007 | P16234 | Platelet-derived growth factor receptor alpha | 85.08% | 91.07% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.81% | 100.00% |
| CHEMBL211 | P08172 | Muscarinic acetylcholine receptor M2 | 81.68% | 94.97% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.77% | 94.33% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 78063566 |
| LOTUS | LTS0124149 |
| wikiData | Q104200979 |