5,6-Decadien-3-yne, 5,7-diethyl-
| Internal ID | ded79a79-694e-4dae-a731-f6f831a5d4aa |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 5,7-diethyldeca-5,6-dien-3-yne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C14H22/c1-5-9-11-14(8-4)12-13(7-3)10-6-2/h5-8,10H2,1-4H3 |
| InChI Key | HFTHVMPRQHDBBN-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C14H22 |
| Molecular Weight | 190.32 g/mol |
| Exact Mass | 190.172150702 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 4.47 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 4 |
| 61227-89-2 |
| DTXSID80344212 |
| RefChem:298547 |
| DTXCID50295287 |
| HFTHVMPRQHDBBN-UHFFFAOYSA-N |
| 5,7-Diethyl-5,6-decadien-3-yne |
| 5,7-Diethyl-5,6-decadien-3-yne # |
| DB-317035 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9898 | 98.98% |
| Caco-2 | + | 0.9460 | 94.60% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Nucleus | 0.4221 | 42.21% |
| OATP2B1 inhibitior | - | 0.8494 | 84.94% |
| OATP1B1 inhibitior | + | 0.9213 | 92.13% |
| OATP1B3 inhibitior | + | 0.9428 | 94.28% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.6555 | 65.55% |
| P-glycoprotein inhibitior | - | 0.9483 | 94.83% |
| P-glycoprotein substrate | - | 0.8716 | 87.16% |
| CYP3A4 substrate | - | 0.6100 | 61.00% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7768 | 77.68% |
| CYP3A4 inhibition | - | 0.9232 | 92.32% |
| CYP2C9 inhibition | - | 0.8700 | 87.00% |
| CYP2C19 inhibition | - | 0.8756 | 87.56% |
| CYP2D6 inhibition | - | 0.9250 | 92.50% |
| CYP1A2 inhibition | - | 0.5489 | 54.89% |
| CYP2C8 inhibition | - | 0.7847 | 78.47% |
| CYP inhibitory promiscuity | + | 0.5726 | 57.26% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.4676 | 46.76% |
| Eye corrosion | + | 0.6237 | 62.37% |
| Eye irritation | + | 0.7897 | 78.97% |
| Skin irritation | + | 0.7684 | 76.84% |
| Skin corrosion | - | 0.9548 | 95.48% |
| Ames mutagenesis | - | 0.7654 | 76.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6063 | 60.63% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5556 | 55.56% |
| skin sensitisation | + | 0.9162 | 91.62% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9667 | 96.67% |
| Mitochondrial toxicity | - | 0.5750 | 57.50% |
| Nephrotoxicity | - | 0.5771 | 57.71% |
| Acute Oral Toxicity (c) | III | 0.8975 | 89.75% |
| Estrogen receptor binding | - | 0.8468 | 84.68% |
| Androgen receptor binding | - | 0.8198 | 81.98% |
| Thyroid receptor binding | - | 0.5750 | 57.50% |
| Glucocorticoid receptor binding | - | 0.8111 | 81.11% |
| Aromatase binding | - | 0.8903 | 89.03% |
| PPAR gamma | - | 0.6637 | 66.37% |
| Honey bee toxicity | - | 0.9137 | 91.37% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.5232 | 52.32% |
| Fish aquatic toxicity | + | 0.9950 | 99.50% |
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 |
|---|---|---|---|---|
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 97.28% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 89.15% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 88.37% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.91% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.42% | 91.11% |
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