Methyl 3-nonyloxirane-2-carboxylate
| Internal ID | 270ba930-4647-455b-9478-a09e1261f658 |
| Taxonomy | Organoheterocyclic compounds > Epoxides > Oxirane carboxylic acids and derivatives > Oxirane carboxylic acids |
| IUPAC Name | methyl 3-nonyloxirane-2-carboxylate |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H24O3/c1-3-4-5-6-7-8-9-10-11-12(16-11)13(14)15-2/h11-12H,3-10H2,1-2H3 |
| InChI Key | MPTQVTVEEUZMMR-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C13H24O3 |
| Molecular Weight | 228.33 g/mol |
| Exact Mass | 228.17254462 g/mol |
| Topological Polar Surface Area (TPSA) | 38.80 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 3.07 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9793 | 97.93% |
| Caco-2 | + | 0.7640 | 76.40% |
| Blood Brain Barrier | + | 0.8250 | 82.50% |
| Human oral bioavailability | - | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.5120 | 51.20% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9112 | 91.12% |
| OATP1B3 inhibitior | + | 0.9523 | 95.23% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.8261 | 82.61% |
| P-glycoprotein inhibitior | - | 0.8919 | 89.19% |
| P-glycoprotein substrate | - | 0.8402 | 84.02% |
| CYP3A4 substrate | - | 0.5157 | 51.57% |
| CYP2C9 substrate | + | 0.5827 | 58.27% |
| CYP2D6 substrate | - | 0.8694 | 86.94% |
| CYP3A4 inhibition | - | 0.8655 | 86.55% |
| CYP2C9 inhibition | - | 0.7049 | 70.49% |
| CYP2C19 inhibition | - | 0.5509 | 55.09% |
| CYP2D6 inhibition | - | 0.9243 | 92.43% |
| CYP1A2 inhibition | - | 0.6364 | 63.64% |
| CYP2C8 inhibition | - | 0.7967 | 79.67% |
| CYP inhibitory promiscuity | - | 0.8447 | 84.47% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.6871 | 68.71% |
| Eye corrosion | - | 0.7685 | 76.85% |
| Eye irritation | - | 0.5000 | 50.00% |
| Skin irritation | - | 0.5921 | 59.21% |
| Skin corrosion | - | 0.9452 | 94.52% |
| Ames mutagenesis | - | 0.9100 | 91.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5463 | 54.63% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.5538 | 55.38% |
| skin sensitisation | - | 0.6105 | 61.05% |
| Respiratory toxicity | - | 0.7667 | 76.67% |
| Reproductive toxicity | - | 0.8182 | 81.82% |
| Mitochondrial toxicity | - | 0.8875 | 88.75% |
| Nephrotoxicity | + | 0.7451 | 74.51% |
| Acute Oral Toxicity (c) | III | 0.3963 | 39.63% |
| Estrogen receptor binding | - | 0.7651 | 76.51% |
| Androgen receptor binding | - | 0.5954 | 59.54% |
| Thyroid receptor binding | + | 0.5214 | 52.14% |
| Glucocorticoid receptor binding | - | 0.7264 | 72.64% |
| Aromatase binding | - | 0.6159 | 61.59% |
| PPAR gamma | - | 0.7492 | 74.92% |
| Honey bee toxicity | - | 0.9579 | 95.79% |
| Biodegradation | + | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.8000 | 80.00% |
| Fish aquatic toxicity | + | 0.8628 | 86.28% |
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 | 96.20% | 96.09% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 93.70% | 99.17% |
| CHEMBL4793 | Q86TI2 | Dipeptidyl peptidase IX | 89.47% | 96.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 88.09% | 91.11% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.02% | 98.95% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 87.59% | 90.24% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.93% | 97.29% |
| CHEMBL2111367 | P27986 | PI3-kinase p110-alpha/p85-alpha | 86.51% | 94.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 85.66% | 94.73% |
| CHEMBL340 | P08684 | Cytochrome P450 3A4 | 83.93% | 91.19% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.36% | 83.82% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 83.02% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.25% | 95.50% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.96% | 92.50% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 80.83% | 92.08% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 80.74% | 94.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 13681643 |
| LOTUS | LTS0205305 |
| wikiData | Q105169743 |