Octane, 2,2,4,4-tetramethyl-
| Internal ID | e33ba33a-02b7-40c6-8517-e88c62bfc21b |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Alkanes > Branched alkanes |
| IUPAC Name | 2,2,4,4-tetramethyloctane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H26/c1-7-8-9-12(5,6)10-11(2,3)4/h7-10H2,1-6H3 |
| InChI Key | TYUFTNSABIBNRY-UHFFFAOYSA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C12H26 |
| Molecular Weight | 170.33 g/mol |
| Exact Mass | 170.203450829 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.80 |
| Atomic LogP (AlogP) | 4.64 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| Octane, 2,2,4,4-tetramethyl- |
| DTXSID70211227 |
| RefChem:1093798 |
| DTXCID70133718 |
| 2,2,4,4-Tetramethyloctane |
| 2,2,4,4,-Tetramethyloctane |
| 2,2,4,4-tetramethyl-octane |
| SCHEMBL1971287 |
| SCHEMBL2721073 |
| AKOS006274095 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9901 | 99.01% |
| Caco-2 | + | 0.9642 | 96.42% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5678 | 56.78% |
| OATP2B1 inhibitior | - | 0.8511 | 85.11% |
| OATP1B1 inhibitior | + | 0.9446 | 94.46% |
| OATP1B3 inhibitior | + | 0.9508 | 95.08% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9498 | 94.98% |
| P-glycoprotein inhibitior | - | 0.9658 | 96.58% |
| P-glycoprotein substrate | - | 0.8547 | 85.47% |
| CYP3A4 substrate | - | 0.6938 | 69.38% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7504 | 75.04% |
| CYP3A4 inhibition | - | 0.9682 | 96.82% |
| CYP2C9 inhibition | - | 0.9046 | 90.46% |
| CYP2C19 inhibition | - | 0.9441 | 94.41% |
| CYP2D6 inhibition | - | 0.9407 | 94.07% |
| CYP1A2 inhibition | - | 0.7620 | 76.20% |
| CYP2C8 inhibition | - | 0.9395 | 93.95% |
| CYP inhibitory promiscuity | - | 0.8359 | 83.59% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.6078 | 60.78% |
| Eye corrosion | + | 0.9741 | 97.41% |
| Eye irritation | + | 0.9913 | 99.13% |
| Skin irritation | + | 0.7207 | 72.07% |
| Skin corrosion | - | 0.9906 | 99.06% |
| Ames mutagenesis | - | 0.7900 | 79.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6080 | 60.80% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | + | 0.9320 | 93.20% |
| Respiratory toxicity | + | 0.6111 | 61.11% |
| Reproductive toxicity | - | 0.9188 | 91.88% |
| Mitochondrial toxicity | + | 0.9750 | 97.50% |
| Nephrotoxicity | + | 0.5493 | 54.93% |
| Acute Oral Toxicity (c) | IV | 0.7268 | 72.68% |
| Estrogen receptor binding | - | 0.9112 | 91.12% |
| Androgen receptor binding | - | 0.6226 | 62.26% |
| Thyroid receptor binding | - | 0.6860 | 68.60% |
| Glucocorticoid receptor binding | - | 0.8779 | 87.79% |
| Aromatase binding | - | 0.8514 | 85.14% |
| PPAR gamma | - | 0.8248 | 82.48% |
| Honey bee toxicity | - | 0.9749 | 97.49% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5852 | 58.52% |
| Fish aquatic toxicity | + | 0.9805 | 98.05% |
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 | 92.37% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.85% | 97.25% |
| CHEMBL2265 | P23141 | Acyl coenzyme A:cholesterol acyltransferase | 84.92% | 85.94% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 84.79% | 92.86% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 84.26% | 97.29% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 83.80% | 92.08% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.98% | 96.09% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 82.93% | 93.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 82.57% | 97.79% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.58% | 91.81% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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