Hexane, 3-methyl-, (3S)-
| Internal ID | c0d2ed89-0bd5-4b2d-b9aa-474697a50c79 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | (3S)-3-methylhexane |
| SMILES (Canonical) | CCCC(C)CC |
| SMILES (Isomeric) | CCC[C@@H](C)CC |
| InChI | InChI=1S/C7H16/c1-4-6-7(3)5-2/h7H,4-6H2,1-3H3/t7-/m0/s1 |
| InChI Key | VLJXXKKOSFGPHI-ZETCQYMHSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H16 |
| Molecular Weight | 100.20 g/mol |
| Exact Mass | 100.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.70 |
| Atomic LogP (AlogP) | 2.83 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| (+)-3-Methylhexane |
| Hexane, 3-methyl-, (3S)- |
| 3-Methylhexane, (+)- |
| 6131-24-4 |
| 66M56682SH |
| DTXSID00348535 |
| RefChem:1068311 |
| DTXCID30299607 |
| UNII-66M56682SH |
| (s)-3-methyl-hexane |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.9244 | 92.44% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Lysosomes | 0.4936 | 49.36% |
| OATP2B1 inhibitior | - | 0.8441 | 84.41% |
| OATP1B1 inhibitior | + | 0.9496 | 94.96% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9515 | 95.15% |
| P-glycoprotein inhibitior | - | 0.9887 | 98.87% |
| P-glycoprotein substrate | - | 0.9403 | 94.03% |
| CYP3A4 substrate | - | 0.7828 | 78.28% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9823 | 98.23% |
| CYP2C9 inhibition | - | 0.9294 | 92.94% |
| CYP2C19 inhibition | - | 0.9447 | 94.47% |
| CYP2D6 inhibition | - | 0.9318 | 93.18% |
| CYP1A2 inhibition | - | 0.6579 | 65.79% |
| CYP2C8 inhibition | - | 0.9952 | 99.52% |
| CYP inhibitory promiscuity | - | 0.7775 | 77.75% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5900 | 59.00% |
| Carcinogenicity (trinary) | Non-required | 0.5634 | 56.34% |
| Eye corrosion | + | 0.9834 | 98.34% |
| Eye irritation | + | 0.9839 | 98.39% |
| Skin irritation | + | 0.8945 | 89.45% |
| Skin corrosion | - | 0.9684 | 96.84% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6771 | 67.71% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.7766 | 77.66% |
| skin sensitisation | + | 0.9283 | 92.83% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.8672 | 86.72% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.6293 | 62.93% |
| Acute Oral Toxicity (c) | IV | 0.4727 | 47.27% |
| Estrogen receptor binding | - | 0.9149 | 91.49% |
| Androgen receptor binding | - | 0.9263 | 92.63% |
| Thyroid receptor binding | - | 0.8655 | 86.55% |
| Glucocorticoid receptor binding | - | 0.9412 | 94.12% |
| Aromatase binding | - | 0.8709 | 87.09% |
| PPAR gamma | - | 0.9113 | 91.13% |
| Honey bee toxicity | - | 0.9636 | 96.36% |
| Biodegradation | + | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | - | 0.7200 | 72.00% |
| Fish aquatic toxicity | + | 0.9415 | 94.15% |
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 | 91.46% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.71% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 89.05% | 97.25% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 85.23% | 93.31% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 82.90% | 90.17% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 82.83% | 87.45% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.30% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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