Isobutyl isobutyrate
| Internal ID | 9f6046c5-6ebd-409a-8fc9-e3d8b82a82a1 |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | 2-methylpropyl 2-methylpropanoate |
| SMILES (Canonical) | CC(C)COC(=O)C(C)C |
| SMILES (Isomeric) | CC(C)COC(=O)C(C)C |
| InChI | InChI=1S/C8H16O2/c1-6(2)5-10-8(9)7(3)4/h6-7H,5H2,1-4H3 |
| InChI Key | RXGUIWHIADMCFC-UHFFFAOYSA-N |
| Popularity | 130 references in papers |
| Molecular Formula | C8H16O2 |
| Molecular Weight | 144.21 g/mol |
| Exact Mass | 144.115029749 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.50 |
| Atomic LogP (AlogP) | 1.84 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 97-85-8 |
| 2-Methylpropyl 2-methylpropanoate |
| Isobutyl isobutanoate |
| Isobutyl 2-methylpropanoate |
| 2-Methylpropyl 2-methylpropionate |
| Isobutyric acid, isobutyl ester |
| Propanoic acid, 2-methyl-, 2-methylpropyl ester |
| 2-METHYLPROPYL ISOBUTYRATE |
| Isobutylester kyseliny isomaselne |
| FEMA No. 2189 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9941 | 99.41% |
| Caco-2 | + | 0.5637 | 56.37% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Mitochondria | 0.6965 | 69.65% |
| OATP2B1 inhibitior | - | 0.8434 | 84.34% |
| OATP1B1 inhibitior | + | 0.9580 | 95.80% |
| OATP1B3 inhibitior | + | 0.9355 | 93.55% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.8710 | 87.10% |
| P-glycoprotein inhibitior | - | 0.9707 | 97.07% |
| P-glycoprotein substrate | - | 0.9857 | 98.57% |
| CYP3A4 substrate | - | 0.6989 | 69.89% |
| CYP2C9 substrate | - | 0.6168 | 61.68% |
| CYP2D6 substrate | - | 0.8859 | 88.59% |
| CYP3A4 inhibition | - | 0.9804 | 98.04% |
| CYP2C9 inhibition | - | 0.9417 | 94.17% |
| CYP2C19 inhibition | - | 0.9588 | 95.88% |
| CYP2D6 inhibition | - | 0.9567 | 95.67% |
| CYP1A2 inhibition | - | 0.8400 | 84.00% |
| CYP2C8 inhibition | - | 0.9950 | 99.50% |
| CYP inhibitory promiscuity | - | 0.9029 | 90.29% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5757 | 57.57% |
| Carcinogenicity (trinary) | Non-required | 0.4822 | 48.22% |
| Eye corrosion | + | 0.9901 | 99.01% |
| Eye irritation | + | 0.9747 | 97.47% |
| Skin irritation | + | 0.7039 | 70.39% |
| Skin corrosion | - | 0.9527 | 95.27% |
| Ames mutagenesis | - | 0.8300 | 83.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7894 | 78.94% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.5526 | 55.26% |
| skin sensitisation | + | 0.8027 | 80.27% |
| Respiratory toxicity | - | 0.9111 | 91.11% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5604 | 56.04% |
| Acute Oral Toxicity (c) | IV | 0.7277 | 72.77% |
| Estrogen receptor binding | - | 0.9032 | 90.32% |
| Androgen receptor binding | - | 0.7558 | 75.58% |
| Thyroid receptor binding | - | 0.8924 | 89.24% |
| Glucocorticoid receptor binding | - | 0.9155 | 91.55% |
| Aromatase binding | - | 0.8515 | 85.15% |
| PPAR gamma | - | 0.9257 | 92.57% |
| Honey bee toxicity | - | 0.9303 | 93.03% |
| Biodegradation | + | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8355 | 83.55% |
| Fish aquatic toxicity | + | 0.7827 | 78.27% |
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 | 94.29% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.83% | 98.95% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.88% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 82.24% | 96.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 81.49% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 80.84% | 96.47% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 80.66% | 94.33% |
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