Ethyl isopentyl succinate
| Internal ID | 2e0cdc23-b06f-4154-a5fa-9a8ed7701e2f |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty acid esters |
| IUPAC Name | 1-O-ethyl 4-O-(3-methylbutyl) butanedioate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20O4/c1-4-14-10(12)5-6-11(13)15-8-7-9(2)3/h9H,4-8H2,1-3H3 |
| InChI Key | GCXHTVAWZRIFAV-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C11H20O4 |
| Molecular Weight | 216.27 g/mol |
| Exact Mass | 216.13615911 g/mol |
| Topological Polar Surface Area (TPSA) | 52.60 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.92 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 7 |
| 28024-16-0 |
| Butanedioic acid, ethyl 3-methylbutyl ester |
| ethyl 3-methylbutyl succinate |
| 3NR1P6W89Q |
| EINECS 248-784-5 |
| DTXSID70182302 |
| 3-METHYLBUTYL ETHYL SUCCINATE |
| SUCCINIC ACID, ETHYL ISOPENTYL ESTER |
| BUTANEDIOIC ACID, 1-ETHYL 4-(3-METHYLBUTYL) ESTER |
| RefChem:596233 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9786 | 97.86% |
| Caco-2 | + | 0.8518 | 85.18% |
| Blood Brain Barrier | + | 0.8000 | 80.00% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.7990 | 79.90% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9369 | 93.69% |
| OATP1B3 inhibitior | + | 0.9502 | 95.02% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.7357 | 73.57% |
| P-glycoprotein inhibitior | - | 0.9373 | 93.73% |
| P-glycoprotein substrate | - | 0.9636 | 96.36% |
| CYP3A4 substrate | - | 0.5735 | 57.35% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9175 | 91.75% |
| CYP2C9 inhibition | - | 0.8864 | 88.64% |
| CYP2C19 inhibition | - | 0.9025 | 90.25% |
| CYP2D6 inhibition | - | 0.9246 | 92.46% |
| CYP1A2 inhibition | - | 0.8893 | 88.93% |
| CYP2C8 inhibition | - | 0.9751 | 97.51% |
| CYP inhibitory promiscuity | - | 0.9156 | 91.56% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6223 | 62.23% |
| Carcinogenicity (trinary) | Non-required | 0.6373 | 63.73% |
| Eye corrosion | + | 0.6986 | 69.86% |
| Eye irritation | + | 0.9309 | 93.09% |
| Skin irritation | - | 0.9400 | 94.00% |
| Skin corrosion | - | 0.9929 | 99.29% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6447 | 64.47% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | - | 0.5716 | 57.16% |
| skin sensitisation | - | 0.9221 | 92.21% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9889 | 98.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.4607 | 46.07% |
| Acute Oral Toxicity (c) | IV | 0.7006 | 70.06% |
| Estrogen receptor binding | - | 0.9324 | 93.24% |
| Androgen receptor binding | - | 0.9224 | 92.24% |
| Thyroid receptor binding | - | 0.7037 | 70.37% |
| Glucocorticoid receptor binding | - | 0.7133 | 71.33% |
| Aromatase binding | - | 0.8557 | 85.57% |
| PPAR gamma | - | 0.8507 | 85.07% |
| Honey bee toxicity | - | 0.9336 | 93.36% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6700 | 67.00% |
| Fish aquatic toxicity | + | 0.9832 | 98.32% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 95.08% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 92.16% | 83.82% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 89.99% | 96.47% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 89.21% | 99.17% |
| CHEMBL202 | P00374 | Dihydrofolate reductase | 87.54% | 89.92% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.40% | 90.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.97% | 94.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 83.88% | 97.29% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 83.61% | 94.73% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.47% | 97.21% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 83.12% | 93.56% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 82.78% | 90.71% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 82.34% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 81.89% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 80.45% | 93.31% |
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compound!
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