2,5-Dihydroxyphenylacetic acid butyl ester
| Internal ID | 278681a4-cdb5-4404-bae4-8bd5c280a07d |
| Taxonomy | Benzenoids > Phenols > Benzenediols > Hydroquinones |
| IUPAC Name | butyl 2-(2,5-dihydroxyphenyl)acetate |
| SMILES (Canonical) | CCCCOC(=O)CC1=C(C=CC(=C1)O)O |
| SMILES (Isomeric) | CCCCOC(=O)CC1=C(C=CC(=C1)O)O |
| InChI | InChI=1S/C12H16O4/c1-2-3-6-16-12(15)8-9-7-10(13)4-5-11(9)14/h4-5,7,13-14H,2-3,6,8H2,1H3 |
| InChI Key | OBADRPDESHGLDQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C12H16O4 |
| Molecular Weight | 224.25 g/mol |
| Exact Mass | 224.10485899 g/mol |
| Topological Polar Surface Area (TPSA) | 66.80 Ų |
| XlogP | 2.30 |
| Atomic LogP (AlogP) | 1.98 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9920 | 99.20% |
| Caco-2 | + | 0.6390 | 63.90% |
| Blood Brain Barrier | - | 0.7250 | 72.50% |
| Human oral bioavailability | - | 0.6857 | 68.57% |
| Subcellular localzation | Mitochondria | 0.9572 | 95.72% |
| OATP2B1 inhibitior | - | 0.8555 | 85.55% |
| OATP1B1 inhibitior | + | 0.9041 | 90.41% |
| OATP1B3 inhibitior | + | 0.9400 | 94.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9404 | 94.04% |
| P-glycoprotein inhibitior | - | 0.9805 | 98.05% |
| P-glycoprotein substrate | - | 0.8873 | 88.73% |
| CYP3A4 substrate | - | 0.5397 | 53.97% |
| CYP2C9 substrate | - | 0.6092 | 60.92% |
| CYP2D6 substrate | - | 0.8168 | 81.68% |
| CYP3A4 inhibition | - | 0.7336 | 73.36% |
| CYP2C9 inhibition | - | 0.7325 | 73.25% |
| CYP2C19 inhibition | + | 0.6112 | 61.12% |
| CYP2D6 inhibition | - | 0.8591 | 85.91% |
| CYP1A2 inhibition | + | 0.7702 | 77.02% |
| CYP2C8 inhibition | + | 0.6762 | 67.62% |
| CYP inhibitory promiscuity | - | 0.7523 | 75.23% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.8023 | 80.23% |
| Carcinogenicity (trinary) | Non-required | 0.6749 | 67.49% |
| Eye corrosion | - | 0.9868 | 98.68% |
| Eye irritation | + | 0.9686 | 96.86% |
| Skin irritation | - | 0.7608 | 76.08% |
| Skin corrosion | - | 0.9681 | 96.81% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5266 | 52.66% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | - | 0.6000 | 60.00% |
| skin sensitisation | - | 0.7071 | 70.71% |
| Respiratory toxicity | - | 0.8556 | 85.56% |
| Reproductive toxicity | + | 0.5484 | 54.84% |
| Mitochondrial toxicity | - | 0.6500 | 65.00% |
| Nephrotoxicity | + | 0.5294 | 52.94% |
| Acute Oral Toxicity (c) | III | 0.7301 | 73.01% |
| Estrogen receptor binding | + | 0.7953 | 79.53% |
| Androgen receptor binding | + | 0.5543 | 55.43% |
| Thyroid receptor binding | - | 0.6001 | 60.01% |
| Glucocorticoid receptor binding | - | 0.4909 | 49.09% |
| Aromatase binding | - | 0.6116 | 61.16% |
| PPAR gamma | + | 0.6994 | 69.94% |
| Honey bee toxicity | - | 0.9874 | 98.74% |
| Biodegradation | + | 0.5750 | 57.50% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9964 | 99.64% |
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 | 97.70% | 91.11% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 95.57% | 99.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 95.15% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 94.98% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 91.03% | 86.33% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 86.24% | 90.71% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 86.23% | 96.95% |
| CHEMBL2085 | P14174 | Macrophage migration inhibitory factor | 85.05% | 80.78% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.87% | 94.73% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.39% | 95.56% |
| CHEMBL2288 | Q13526 | Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 | 81.74% | 91.71% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 81.67% | 90.00% |
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