4-Methylheptane
| Internal ID | b36580dc-377c-41b6-8236-6ae2f7c1a048 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 4-methylheptane |
| SMILES (Canonical) | CCCC(C)CCC |
| SMILES (Isomeric) | CCCC(C)CCC |
| InChI | InChI=1S/C8H18/c1-4-6-8(3)7-5-2/h8H,4-7H2,1-3H3 |
| InChI Key | CHBAWFGIXDBEBT-UHFFFAOYSA-N |
| Popularity | 174 references in papers |
| Molecular Formula | C8H18 |
| Molecular Weight | 114.23 g/mol |
| Exact Mass | 114.140850574 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 4.30 |
| Atomic LogP (AlogP) | 3.22 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 589-53-7 |
| Heptane, 4-methyl- |
| 4-methyl-heptane |
| MFCD00009409 |
| N6BX267ALB |
| NSC-73953 |
| EINECS 209-650-1 |
| NSC 73953 |
| 4-Methylheptane, 99% |
| UNII-N6BX267ALB |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.9600 | 96.00% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8143 | 81.43% |
| Subcellular localzation | Lysosomes | 0.5432 | 54.32% |
| OATP2B1 inhibitior | - | 0.8176 | 81.76% |
| OATP1B1 inhibitior | + | 0.9676 | 96.76% |
| OATP1B3 inhibitior | + | 0.9471 | 94.71% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9569 | 95.69% |
| P-glycoprotein inhibitior | - | 0.9847 | 98.47% |
| P-glycoprotein substrate | - | 0.9507 | 95.07% |
| CYP3A4 substrate | - | 0.8070 | 80.70% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9842 | 98.42% |
| CYP2C9 inhibition | - | 0.9267 | 92.67% |
| CYP2C19 inhibition | - | 0.9483 | 94.83% |
| CYP2D6 inhibition | - | 0.9386 | 93.86% |
| CYP1A2 inhibition | - | 0.6549 | 65.49% |
| CYP2C8 inhibition | - | 0.9979 | 99.79% |
| CYP inhibitory promiscuity | - | 0.7959 | 79.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6000 | 60.00% |
| Carcinogenicity (trinary) | Non-required | 0.6062 | 60.62% |
| Eye corrosion | + | 0.9906 | 99.06% |
| Eye irritation | + | 0.9936 | 99.36% |
| Skin irritation | + | 0.8624 | 86.24% |
| Skin corrosion | - | 0.9704 | 97.04% |
| Ames mutagenesis | - | 0.9400 | 94.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6787 | 67.87% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7391 | 73.91% |
| skin sensitisation | + | 0.9268 | 92.68% |
| Respiratory toxicity | + | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9086 | 90.86% |
| Mitochondrial toxicity | + | 0.9625 | 96.25% |
| Nephrotoxicity | + | 0.5633 | 56.33% |
| Acute Oral Toxicity (c) | III | 0.5369 | 53.69% |
| Estrogen receptor binding | - | 0.9276 | 92.76% |
| Androgen receptor binding | - | 0.9495 | 94.95% |
| Thyroid receptor binding | - | 0.8647 | 86.47% |
| Glucocorticoid receptor binding | - | 0.9302 | 93.02% |
| Aromatase binding | - | 0.8960 | 89.60% |
| PPAR gamma | - | 0.9085 | 90.85% |
| Honey bee toxicity | - | 0.9614 | 96.14% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | - | 0.7000 | 70.00% |
| Fish aquatic toxicity | + | 0.9752 | 97.52% |
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 | 90.53% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.34% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.89% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 85.62% | 90.17% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 83.37% | 95.00% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.83% | 87.45% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |