4-Ethyl-2-methylhexane
| Internal ID | 1415b42b-68d1-428c-9104-9f0716da0c75 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 4-ethyl-2-methylhexane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H20/c1-5-9(6-2)7-8(3)4/h8-9H,5-7H2,1-4H3 |
| InChI Key | KYCZJIBOPKRSOV-UHFFFAOYSA-N |
| Popularity | 21 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 |
| Hexane, 4-ethyl-2-methyl- |
| 2-METHYL-4-ETHYLHEXANE |
| 3074-75-7 |
| 4-ethyl-2-methyl-hexane |
| Hexane, 3-ethyl-5-methyl |
| DTXSID70184765 |
| KYCZJIBOPKRSOV-UHFFFAOYSA-N |
| EN300-23537634 |
| Q5652273 |
| Z3300757366 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9938 | 99.38% |
| Caco-2 | + | 0.8392 | 83.92% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7429 | 74.29% |
| Subcellular localzation | Lysosomes | 0.4679 | 46.79% |
| OATP2B1 inhibitior | - | 0.8539 | 85.39% |
| OATP1B1 inhibitior | + | 0.9290 | 92.90% |
| OATP1B3 inhibitior | + | 0.9431 | 94.31% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9247 | 92.47% |
| P-glycoprotein inhibitior | - | 0.9755 | 97.55% |
| P-glycoprotein substrate | - | 0.9100 | 91.00% |
| CYP3A4 substrate | - | 0.7848 | 78.48% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9845 | 98.45% |
| CYP2C9 inhibition | - | 0.9327 | 93.27% |
| CYP2C19 inhibition | - | 0.9582 | 95.82% |
| CYP2D6 inhibition | - | 0.9279 | 92.79% |
| CYP1A2 inhibition | - | 0.8150 | 81.50% |
| CYP2C8 inhibition | - | 0.9879 | 98.79% |
| CYP inhibitory promiscuity | - | 0.8739 | 87.39% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6100 | 61.00% |
| Carcinogenicity (trinary) | Non-required | 0.5446 | 54.46% |
| Eye corrosion | + | 0.9861 | 98.61% |
| Eye irritation | + | 0.9965 | 99.65% |
| Skin irritation | + | 0.8623 | 86.23% |
| Skin corrosion | - | 0.9609 | 96.09% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6859 | 68.59% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7443 | 74.43% |
| skin sensitisation | + | 0.9113 | 91.13% |
| Respiratory toxicity | + | 0.7556 | 75.56% |
| Reproductive toxicity | - | 0.8889 | 88.89% |
| Mitochondrial toxicity | + | 1.0000 | 100.00% |
| Nephrotoxicity | + | 0.5000 | 50.00% |
| Acute Oral Toxicity (c) | III | 0.5786 | 57.86% |
| Estrogen receptor binding | - | 0.9248 | 92.48% |
| Androgen receptor binding | - | 0.8328 | 83.28% |
| Thyroid receptor binding | - | 0.8674 | 86.74% |
| Glucocorticoid receptor binding | - | 0.9423 | 94.23% |
| Aromatase binding | - | 0.7667 | 76.67% |
| PPAR gamma | - | 0.8605 | 86.05% |
| Honey bee toxicity | - | 0.9400 | 94.00% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.7400 | 74.00% |
| Fish aquatic toxicity | + | 0.9214 | 92.14% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.33% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.98% | 98.95% |
| CHEMBL3837 | P07711 | Cathepsin L | 88.40% | 96.61% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.28% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 86.48% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 86.32% | 90.17% |
| CHEMBL268 | P43235 | Cathepsin K | 83.90% | 96.85% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 82.41% | 96.47% |
| CHEMBL242 | Q92731 | Estrogen receptor beta | 82.16% | 98.35% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 81.71% | 87.45% |
| CHEMBL4662 | P28074 | Proteasome Macropain subunit MB1 | 80.07% | 93.85% |
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 | 18312 |
| LOTUS | LTS0118349 |
| wikiData | Q5652273 |