(+)-Isobutyric acid (S)-2-methylbutyl ester
| Internal ID | 5559664d-bcb2-48f6-b609-659d18bb2c2a |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(2S)-2-methylbutyl] 2-methylpropanoate |
| SMILES (Canonical) | CCC(C)COC(=O)C(C)C |
| SMILES (Isomeric) | CC[C@H](C)COC(=O)C(C)C |
| InChI | InChI=1S/C9H18O2/c1-5-8(4)6-11-9(10)7(2)3/h7-8H,5-6H2,1-4H3/t8-/m0/s1 |
| InChI Key | DUAXUBMIVRZGCO-QMMMGPOBSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H18O2 |
| Molecular Weight | 158.24 g/mol |
| Exact Mass | 158.130679813 g/mol |
| Topological Polar Surface Area (TPSA) | 26.30 Ų |
| XlogP | 2.80 |
| Atomic LogP (AlogP) | 2.23 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| (+)-Isobutyric acid (S)-2-methylbutyl ester |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9973 | 99.73% |
| Caco-2 | + | 0.7937 | 79.37% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Mitochondria | 0.6336 | 63.36% |
| OATP2B1 inhibitior | - | 0.8435 | 84.35% |
| OATP1B1 inhibitior | + | 0.9398 | 93.98% |
| OATP1B3 inhibitior | + | 0.9310 | 93.10% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7064 | 70.64% |
| P-glycoprotein inhibitior | - | 0.9701 | 97.01% |
| P-glycoprotein substrate | - | 0.9715 | 97.15% |
| CYP3A4 substrate | - | 0.7028 | 70.28% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9809 | 98.09% |
| CYP2C9 inhibition | - | 0.9191 | 91.91% |
| CYP2C19 inhibition | - | 0.9428 | 94.28% |
| CYP2D6 inhibition | - | 0.9443 | 94.43% |
| CYP1A2 inhibition | - | 0.7459 | 74.59% |
| CYP2C8 inhibition | - | 0.9891 | 98.91% |
| CYP inhibitory promiscuity | - | 0.8968 | 89.68% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5474 | 54.74% |
| Carcinogenicity (trinary) | Non-required | 0.5453 | 54.53% |
| Eye corrosion | + | 0.9716 | 97.16% |
| Eye irritation | + | 0.9110 | 91.10% |
| Skin irritation | + | 0.7509 | 75.09% |
| Skin corrosion | - | 0.9458 | 94.58% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6856 | 68.56% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5226 | 52.26% |
| skin sensitisation | + | 0.7820 | 78.20% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5281 | 52.81% |
| Acute Oral Toxicity (c) | IV | 0.5060 | 50.60% |
| Estrogen receptor binding | - | 0.9080 | 90.80% |
| Androgen receptor binding | - | 0.7272 | 72.72% |
| Thyroid receptor binding | - | 0.8158 | 81.58% |
| Glucocorticoid receptor binding | - | 0.9181 | 91.81% |
| Aromatase binding | - | 0.9073 | 90.73% |
| PPAR gamma | - | 0.9401 | 94.01% |
| Honey bee toxicity | - | 0.8829 | 88.29% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8155 | 81.55% |
| Fish aquatic toxicity | + | 0.9182 | 91.82% |
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 | 95.88% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.64% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.13% | 98.95% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.21% | 96.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.01% | 97.29% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.55% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.41% | 99.17% |
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