2,7,10-Trimethyldodecane
| Internal ID | 815cb2b9-a928-4917-94c3-0db7c1e80cdf |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 2,7,10-trimethyldodecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C15H32/c1-6-14(4)11-12-15(5)10-8-7-9-13(2)3/h13-15H,6-12H2,1-5H3 |
| InChI Key | JCJGCZBSINPZAJ-UHFFFAOYSA-N |
| Popularity | 6 references in papers |
| Molecular Formula | C15H32 |
| Molecular Weight | 212.41 g/mol |
| Exact Mass | 212.250401021 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 7.50 |
| Atomic LogP (AlogP) | 5.67 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 9 |
| 74645-98-0 |
| Dodecane, 2,7,10-trimethyl- |
| DTXSID5058642 |
| CHEBI:84280 |
| RefChem:445880 |
| DTXCID9032329 |
| 2,7,10-Trimethyldodecane # |
| SCHEMBL1270397 |
| JCJGCZBSINPZAJ-UHFFFAOYSA-N |
| LMFA11000686 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9924 | 99.24% |
| Caco-2 | + | 0.8961 | 89.61% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.4437 | 44.37% |
| OATP2B1 inhibitior | - | 0.8474 | 84.74% |
| OATP1B1 inhibitior | + | 0.9563 | 95.63% |
| OATP1B3 inhibitior | + | 0.9500 | 95.00% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.7450 | 74.50% |
| P-glycoprotein inhibitior | - | 0.9136 | 91.36% |
| P-glycoprotein substrate | - | 0.8368 | 83.68% |
| CYP3A4 substrate | - | 0.6839 | 68.39% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9872 | 98.72% |
| CYP2C9 inhibition | - | 0.9221 | 92.21% |
| CYP2C19 inhibition | - | 0.9470 | 94.70% |
| CYP2D6 inhibition | - | 0.9457 | 94.57% |
| CYP1A2 inhibition | - | 0.6898 | 68.98% |
| CYP2C8 inhibition | - | 0.9746 | 97.46% |
| CYP inhibitory promiscuity | - | 0.8241 | 82.41% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6183 | 61.83% |
| Eye corrosion | + | 0.9891 | 98.91% |
| Eye irritation | + | 0.9157 | 91.57% |
| Skin irritation | + | 0.8188 | 81.88% |
| Skin corrosion | - | 0.9798 | 97.98% |
| Ames mutagenesis | - | 0.9600 | 96.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5720 | 57.20% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5927 | 59.27% |
| skin sensitisation | + | 0.9360 | 93.60% |
| Respiratory toxicity | + | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9674 | 96.74% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | - | 0.5577 | 55.77% |
| Acute Oral Toxicity (c) | IV | 0.4917 | 49.17% |
| Estrogen receptor binding | - | 0.6499 | 64.99% |
| Androgen receptor binding | - | 0.8768 | 87.68% |
| Thyroid receptor binding | - | 0.5510 | 55.10% |
| Glucocorticoid receptor binding | - | 0.8317 | 83.17% |
| Aromatase binding | - | 0.6705 | 67.05% |
| PPAR gamma | - | 0.9002 | 90.02% |
| Honey bee toxicity | - | 0.9716 | 97.16% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | - | 0.6500 | 65.00% |
| Fish aquatic toxicity | + | 0.9819 | 98.19% |
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 | 89.84% | 98.95% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 88.69% | 93.31% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.22% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 85.95% | 97.25% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 85.46% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 84.94% | 87.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.76% | 92.86% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 84.69% | 93.56% |
| CHEMBL333 | P08253 | Matrix metalloproteinase-2 | 84.37% | 96.31% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 82.80% | 95.93% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 81.55% | 90.71% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.42% | 97.23% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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