(S)-2-Methyl-1-butanol propionate
| Internal ID | 87643fa6-53c9-4f90-bc6a-aa1a485e254f |
| Taxonomy | Organic acids and derivatives > Carboxylic acids and derivatives > Carboxylic acid derivatives > Carboxylic acid esters |
| IUPAC Name | [(2S)-2-methylbutyl] propanoate |
| SMILES (Canonical) | CCC(C)COC(=O)CC |
| SMILES (Isomeric) | CC[C@H](C)COC(=O)CC |
| InChI | InChI=1S/C8H16O2/c1-4-7(3)6-10-8(9)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 |
| InChI Key | MVJLYXCJBPXRCY-ZETCQYMHSA-N |
| Popularity | 0 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 | 2.30 |
| Atomic LogP (AlogP) | 1.99 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.9218 | 92.18% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5143 | 51.43% |
| Subcellular localzation | Mitochondria | 0.6534 | 65.34% |
| OATP2B1 inhibitior | - | 0.8405 | 84.05% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9321 | 93.21% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.7577 | 75.77% |
| P-glycoprotein inhibitior | - | 0.9766 | 97.66% |
| P-glycoprotein substrate | - | 0.9496 | 94.96% |
| CYP3A4 substrate | - | 0.6679 | 66.79% |
| CYP2C9 substrate | + | 0.5942 | 59.42% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | - | 0.9446 | 94.46% |
| CYP2C9 inhibition | - | 0.9252 | 92.52% |
| CYP2C19 inhibition | - | 0.9306 | 93.06% |
| CYP2D6 inhibition | - | 0.9312 | 93.12% |
| CYP1A2 inhibition | - | 0.6302 | 63.02% |
| CYP2C8 inhibition | - | 0.9845 | 98.45% |
| CYP inhibitory promiscuity | - | 0.8598 | 85.98% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5100 | 51.00% |
| Carcinogenicity (trinary) | Non-required | 0.5682 | 56.82% |
| Eye corrosion | + | 0.9694 | 96.94% |
| Eye irritation | + | 0.9497 | 94.97% |
| Skin irritation | + | 0.5662 | 56.62% |
| Skin corrosion | - | 0.9843 | 98.43% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6301 | 63.01% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | - | 0.5801 | 58.01% |
| skin sensitisation | + | 0.5893 | 58.93% |
| Respiratory toxicity | - | 0.7444 | 74.44% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | - | 1.0000 | 100.00% |
| Nephrotoxicity | - | 0.6648 | 66.48% |
| Acute Oral Toxicity (c) | III | 0.8962 | 89.62% |
| Estrogen receptor binding | - | 0.9322 | 93.22% |
| Androgen receptor binding | - | 0.9106 | 91.06% |
| Thyroid receptor binding | - | 0.8845 | 88.45% |
| Glucocorticoid receptor binding | - | 0.9364 | 93.64% |
| Aromatase binding | - | 0.8877 | 88.77% |
| PPAR gamma | - | 0.9285 | 92.85% |
| Honey bee toxicity | - | 0.9012 | 90.12% |
| Biodegradation | + | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | - | 0.7355 | 73.55% |
| Fish aquatic toxicity | + | 0.9120 | 91.20% |
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 | 96.06% | 96.09% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 87.84% | 96.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.00% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.06% | 98.95% |
| CHEMBL1907591 | P30926 | Neuronal acetylcholine receptor; alpha4/beta4 | 83.38% | 100.00% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 83.20% | 97.21% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 81.94% | 99.17% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.72% | 94.45% |
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compound!
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