2,6-Dimethylheptane
| Internal ID | aea2f5da-7e51-4c68-afb4-8ae16c1b3b31 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 2,6-dimethylheptane |
| SMILES (Canonical) | CC(C)CCCC(C)C |
| SMILES (Isomeric) | CC(C)CCCC(C)C |
| InChI | InChI=1S/C9H20/c1-8(2)6-5-7-9(3)4/h8-9H,5-7H2,1-4H3 |
| InChI Key | KBPCCVWUMVGXGF-UHFFFAOYSA-N |
| Popularity | 63 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 |
| Heptane, 2,6-dimethyl- |
| M57QXT22WE |
| DTXSID70147931 |
| Heptane, 2,6dimethyl |
| RefChem:83320 |
| DTXCID7070422 |
| KBPCCVWUMVGXGF-UHFFFAOYSA-N |
| 1072-05-5 |
| 2,6-dimethyl-heptane |
| UNII-M57QXT22WE |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9890 | 98.90% |
| Caco-2 | + | 0.8410 | 84.10% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Nucleus | 0.4716 | 47.16% |
| OATP2B1 inhibitior | - | 0.8508 | 85.08% |
| OATP1B1 inhibitior | + | 0.9808 | 98.08% |
| OATP1B3 inhibitior | + | 0.9415 | 94.15% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9383 | 93.83% |
| P-glycoprotein inhibitior | - | 0.9819 | 98.19% |
| P-glycoprotein substrate | - | 0.9252 | 92.52% |
| CYP3A4 substrate | - | 0.7672 | 76.72% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9906 | 99.06% |
| CYP2C9 inhibition | - | 0.9604 | 96.04% |
| CYP2C19 inhibition | - | 0.9650 | 96.50% |
| CYP2D6 inhibition | - | 0.9614 | 96.14% |
| CYP1A2 inhibition | - | 0.8531 | 85.31% |
| CYP2C8 inhibition | - | 0.9980 | 99.80% |
| CYP inhibitory promiscuity | - | 0.9130 | 91.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5200 | 52.00% |
| Carcinogenicity (trinary) | Non-required | 0.5653 | 56.53% |
| Eye corrosion | + | 0.9882 | 98.82% |
| Eye irritation | + | 0.9961 | 99.61% |
| Skin irritation | + | 0.9156 | 91.56% |
| Skin corrosion | - | 0.9539 | 95.39% |
| Ames mutagenesis | - | 0.9700 | 97.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7128 | 71.28% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7427 | 74.27% |
| skin sensitisation | + | 0.9208 | 92.08% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | + | 0.4638 | 46.38% |
| Acute Oral Toxicity (c) | III | 0.6461 | 64.61% |
| Estrogen receptor binding | - | 0.9390 | 93.90% |
| Androgen receptor binding | - | 0.9218 | 92.18% |
| Thyroid receptor binding | - | 0.8193 | 81.93% |
| Glucocorticoid receptor binding | - | 0.8956 | 89.56% |
| Aromatase binding | - | 0.8732 | 87.32% |
| PPAR gamma | - | 0.9149 | 91.49% |
| Honey bee toxicity | - | 0.9724 | 97.24% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.8165 | 81.65% |
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 |
|---|---|---|---|---|
| CHEMBL1907 | P15144 | Aminopeptidase N | 89.71% | 93.31% |
| CHEMBL2581 | P07339 | Cathepsin D | 89.32% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.52% | 96.09% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.49% | 87.45% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 82.37% | 97.29% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.14% | 93.56% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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