2,2,7-Trimethyl-3-octyne
| Internal ID | 98a52670-74e6-499f-8fe2-161decc54b2e |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Acetylenes > Alkynes > Terminal alkynes |
| IUPAC Name | 2,2,7-trimethyloct-3-yne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H20/c1-10(2)8-6-7-9-11(3,4)5/h10H,6,8H2,1-5H3 |
| InChI Key | SVPYGFZVGOGXPP-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C11H20 |
| Molecular Weight | 152.28 g/mol |
| Exact Mass | 152.156500638 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 | 2 |
| 55402-13-6 |
| DTXSID60203959 |
| RefChem:1059047 |
| DTXCID40126450 |
| 3-Octyne, 2,2,7-trimethyl- |
| SCHEMBL6419752 |
| SCHEMBL8960593 |
| 2,2,7-Trimethyl-3-octyne # |
| SVPYGFZVGOGXPP-UHFFFAOYSA-N |
| DB-302053 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9826 | 98.26% |
| Caco-2 | + | 0.8117 | 81.17% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.4603 | 46.03% |
| OATP2B1 inhibitior | - | 0.8556 | 85.56% |
| OATP1B1 inhibitior | + | 0.9505 | 95.05% |
| OATP1B3 inhibitior | + | 0.9345 | 93.45% |
| MATE1 inhibitior | - | 0.8000 | 80.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9396 | 93.96% |
| P-glycoprotein inhibitior | - | 0.9845 | 98.45% |
| P-glycoprotein substrate | - | 0.9234 | 92.34% |
| CYP3A4 substrate | - | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.7941 | 79.41% |
| CYP2D6 substrate | - | 0.7676 | 76.76% |
| CYP3A4 inhibition | - | 0.9508 | 95.08% |
| CYP2C9 inhibition | - | 0.9205 | 92.05% |
| CYP2C19 inhibition | - | 0.9461 | 94.61% |
| CYP2D6 inhibition | - | 0.9571 | 95.71% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.9933 | 99.33% |
| CYP inhibitory promiscuity | - | 0.8606 | 86.06% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Non-required | 0.5428 | 54.28% |
| Eye corrosion | + | 0.9190 | 91.90% |
| Eye irritation | + | 0.9558 | 95.58% |
| Skin irritation | + | 0.8764 | 87.64% |
| Skin corrosion | - | 0.9331 | 93.31% |
| Ames mutagenesis | - | 0.8078 | 80.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6682 | 66.82% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.6387 | 63.87% |
| skin sensitisation | + | 0.8994 | 89.94% |
| Respiratory toxicity | - | 0.5000 | 50.00% |
| Reproductive toxicity | - | 0.9222 | 92.22% |
| Mitochondrial toxicity | + | 0.8625 | 86.25% |
| Nephrotoxicity | + | 0.5077 | 50.77% |
| Acute Oral Toxicity (c) | III | 0.6764 | 67.64% |
| Estrogen receptor binding | - | 0.8494 | 84.94% |
| Androgen receptor binding | - | 0.8207 | 82.07% |
| Thyroid receptor binding | - | 0.7028 | 70.28% |
| Glucocorticoid receptor binding | - | 0.8865 | 88.65% |
| Aromatase binding | - | 0.8282 | 82.82% |
| PPAR gamma | - | 0.8007 | 80.07% |
| Honey bee toxicity | - | 0.7938 | 79.38% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.5200 | 52.00% |
| Fish aquatic toxicity | + | 0.8630 | 86.30% |
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 | 91.53% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.96% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.57% | 96.09% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 84.85% | 97.23% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.90% | 93.31% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 83.21% | 97.79% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.44% | 94.73% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 81.07% | 89.63% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.85% | 93.56% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.33% | 97.29% |
Below are displayed all the plants proven (via scientific papers) to contain this
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