3-Ethyl-2-methylhexane
| Internal ID | 34a5e04c-4ca4-4426-939d-e7daa73b4bb0 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 3-ethyl-2-methylhexane |
| SMILES (Canonical) | CCCC(CC)C(C)C |
| SMILES (Isomeric) | CCCC(CC)C(C)C |
| InChI | InChI=1S/C9H20/c1-5-7-9(6-2)8(3)4/h8-9H,5-7H2,1-4H3 |
| InChI Key | MVLOWDRGPHBNNF-UHFFFAOYSA-N |
| Popularity | 20 references in papers |
| Molecular Formula | C9H20 |
| Molecular Weight | 128.25 g/mol |
| Exact Mass | 128.156500638 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.50 |
| Atomic LogP (AlogP) | 3.47 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 16789-46-1 |
| Hexane, 3-ethyl-2-methyl- |
| 3-Ethyl-2-methylhexane. |
| 2-Ethyl-3-methylhexane |
| 3-ethyl-2-methyl-hexane |
| 2-methyl-3-ethylhexane |
| DTXSID50864715 |
| MVLOWDRGPHBNNF-UHFFFAOYSA-N |
| Q5651945 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9912 | 99.12% |
| Caco-2 | + | 0.8583 | 85.83% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.3794 | 37.94% |
| OATP2B1 inhibitior | - | 0.8451 | 84.51% |
| OATP1B1 inhibitior | + | 0.9288 | 92.88% |
| OATP1B3 inhibitior | + | 0.9505 | 95.05% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9506 | 95.06% |
| P-glycoprotein inhibitior | - | 0.9807 | 98.07% |
| P-glycoprotein substrate | - | 0.8972 | 89.72% |
| CYP3A4 substrate | - | 0.7722 | 77.22% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9850 | 98.50% |
| CYP2C9 inhibition | - | 0.9257 | 92.57% |
| CYP2C19 inhibition | - | 0.9460 | 94.60% |
| CYP2D6 inhibition | - | 0.9398 | 93.98% |
| CYP1A2 inhibition | - | 0.6934 | 69.34% |
| CYP2C8 inhibition | - | 0.9961 | 99.61% |
| CYP inhibitory promiscuity | - | 0.8121 | 81.21% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Non-required | 0.5801 | 58.01% |
| Eye corrosion | + | 0.9823 | 98.23% |
| Eye irritation | + | 0.9920 | 99.20% |
| Skin irritation | + | 0.8650 | 86.50% |
| Skin corrosion | - | 0.9772 | 97.72% |
| Ames mutagenesis | - | 0.8900 | 89.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6371 | 63.71% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7302 | 73.02% |
| skin sensitisation | + | 0.9351 | 93.51% |
| Respiratory toxicity | + | 0.8333 | 83.33% |
| Reproductive toxicity | - | 0.9148 | 91.48% |
| Mitochondrial toxicity | + | 0.9875 | 98.75% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.4925 | 49.25% |
| Estrogen receptor binding | - | 0.9175 | 91.75% |
| Androgen receptor binding | - | 0.9030 | 90.30% |
| Thyroid receptor binding | - | 0.8867 | 88.67% |
| Glucocorticoid receptor binding | - | 0.9194 | 91.94% |
| Aromatase binding | - | 0.8569 | 85.69% |
| PPAR gamma | - | 0.8797 | 87.97% |
| Honey bee toxicity | - | 0.9419 | 94.19% |
| Biodegradation | + | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9573 | 95.73% |
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 |
|---|---|---|---|---|
| CHEMBL2581 | P07339 | Cathepsin D | 92.48% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 88.85% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.07% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.16% | 93.31% |
| CHEMBL4072 | P07858 | Cathepsin B | 84.83% | 93.67% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.96% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 80.49% | 97.23% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 80.45% | 92.86% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 86067 |
| LOTUS | LTS0011100 |
| wikiData | Q5651945 |