Isopropenylacetylene
| Internal ID | 65416293-794a-467b-9d86-c95c8c84c1de |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 2-methylbut-1-en-3-yne |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H6/c1-4-5(2)3/h1H,2H2,3H3 |
| InChI Key | BOFLDKIFLIFLJA-UHFFFAOYSA-N |
| Popularity | 160 references in papers |
| Molecular Formula | C5H6 |
| Molecular Weight | 66.10 g/mol |
| Exact Mass | 66.0469501914 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 1.90 |
| Atomic LogP (AlogP) | 1.20 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| Isopropenylacetylene |
| 2-Methylbut-1-en-3-yne |
| 78-80-8 |
| 1-BUTEN-3-YNE, 2-METHYL- |
| 3-Methyl-3-buten-1-yne |
| 2-Methylbutenyne |
| EINECS 201-144-9 |
| P92A4F7TZS |
| BRN 0969175 |
| 2-Methyl-1-butenyne |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9863 | 98.63% |
| Caco-2 | + | 0.6785 | 67.85% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.5739 | 57.39% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9630 | 96.30% |
| OATP1B3 inhibitior | + | 0.9561 | 95.61% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9490 | 94.90% |
| P-glycoprotein inhibitior | - | 0.9834 | 98.34% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.7474 | 74.74% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8202 | 82.02% |
| CYP3A4 inhibition | - | 0.9314 | 93.14% |
| CYP2C9 inhibition | - | 0.8714 | 87.14% |
| CYP2C19 inhibition | - | 0.8664 | 86.64% |
| CYP2D6 inhibition | - | 0.9429 | 94.29% |
| CYP1A2 inhibition | - | 0.7625 | 76.25% |
| CYP2C8 inhibition | - | 0.9818 | 98.18% |
| CYP inhibitory promiscuity | - | 0.6379 | 63.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.7483 | 74.83% |
| Carcinogenicity (trinary) | Warning | 0.4774 | 47.74% |
| Eye corrosion | + | 0.9354 | 93.54% |
| Eye irritation | + | 0.9832 | 98.32% |
| Skin irritation | + | 0.7807 | 78.07% |
| Skin corrosion | + | 0.6633 | 66.33% |
| Ames mutagenesis | - | 0.8500 | 85.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8234 | 82.34% |
| Micronuclear | - | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.6750 | 67.50% |
| skin sensitisation | + | 0.8659 | 86.59% |
| Respiratory toxicity | - | 0.9556 | 95.56% |
| Reproductive toxicity | - | 0.9556 | 95.56% |
| Mitochondrial toxicity | - | 0.9375 | 93.75% |
| Nephrotoxicity | + | 0.7646 | 76.46% |
| Acute Oral Toxicity (c) | II | 0.6095 | 60.95% |
| Estrogen receptor binding | - | 0.8939 | 89.39% |
| Androgen receptor binding | - | 0.9395 | 93.95% |
| Thyroid receptor binding | - | 0.8126 | 81.26% |
| Glucocorticoid receptor binding | - | 0.8974 | 89.74% |
| Aromatase binding | - | 0.8770 | 87.70% |
| PPAR gamma | - | 0.8120 | 81.20% |
| Honey bee toxicity | - | 0.8723 | 87.23% |
| Biodegradation | + | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | + | 0.9238 | 92.38% |
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 |
|---|---|---|---|---|
| CHEMBL1951 | P21397 | Monoamine oxidase A | 90.80% | 91.49% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 89.26% | 92.51% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 83.75% | 83.82% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 81.99% | 96.09% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |