2-Methyl-5-isopropenylpyridine
| Internal ID | bc24e5cd-50e7-4b26-b910-1d48f82532d8 |
| Taxonomy | Organoheterocyclic compounds > Pyridines and derivatives > Methylpyridines |
| IUPAC Name | 2-methyl-5-prop-1-en-2-ylpyridine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C9H11N/c1-7(2)9-5-4-8(3)10-6-9/h4-6H,1H2,2-3H3 |
| InChI Key | GJFICMVGNQQCEE-UHFFFAOYSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C9H11N |
| Molecular Weight | 133.19 g/mol |
| Exact Mass | 133.089149355 g/mol |
| Topological Polar Surface Area (TPSA) | 12.90 Ų |
| XlogP | 2.70 |
| Atomic LogP (AlogP) | 2.42 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 56057-93-3 |
| 2-methyl-5-(prop-1-en-2-yl)pyridine |
| 2-Methyl-5-isopropenylpyridine |
| Pyridine, 2-methyl-5-(1-methylethenyl)- |
| 4H2V7B3BT7 |
| EINECS 259-971-6 |
| UNII-4H2V7B3BT7 |
| 2-methyl-5-prop-1-en-2-ylpyridine |
| SCHEMBL123712 |
| DTXSID8052221 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9918 | 99.18% |
| Caco-2 | + | 0.8617 | 86.17% |
| Blood Brain Barrier | + | 0.9250 | 92.50% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.4578 | 45.78% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9569 | 95.69% |
| OATP1B3 inhibitior | + | 0.9589 | 95.89% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.8844 | 88.44% |
| P-glycoprotein inhibitior | - | 0.9821 | 98.21% |
| P-glycoprotein substrate | - | 0.9019 | 90.19% |
| CYP3A4 substrate | - | 0.6565 | 65.65% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.8091 | 80.91% |
| CYP3A4 inhibition | - | 0.6900 | 69.00% |
| CYP2C9 inhibition | + | 0.5380 | 53.80% |
| CYP2C19 inhibition | + | 0.6935 | 69.35% |
| CYP2D6 inhibition | + | 0.5080 | 50.80% |
| CYP1A2 inhibition | + | 0.6094 | 60.94% |
| CYP2C8 inhibition | - | 0.7160 | 71.60% |
| CYP inhibitory promiscuity | - | 0.7162 | 71.62% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5632 | 56.32% |
| Eye corrosion | + | 0.8506 | 85.06% |
| Eye irritation | + | 0.9961 | 99.61% |
| Skin irritation | + | 0.7868 | 78.68% |
| Skin corrosion | - | 0.8070 | 80.70% |
| Ames mutagenesis | - | 0.8600 | 86.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5339 | 53.39% |
| Micronuclear | - | 0.6800 | 68.00% |
| Hepatotoxicity | + | 0.7625 | 76.25% |
| skin sensitisation | + | 0.8664 | 86.64% |
| Respiratory toxicity | + | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.7750 | 77.50% |
| Nephrotoxicity | + | 0.4780 | 47.80% |
| Acute Oral Toxicity (c) | III | 0.6409 | 64.09% |
| Estrogen receptor binding | - | 0.9128 | 91.28% |
| Androgen receptor binding | - | 0.9605 | 96.05% |
| Thyroid receptor binding | - | 0.7964 | 79.64% |
| Glucocorticoid receptor binding | - | 0.8683 | 86.83% |
| Aromatase binding | - | 0.7231 | 72.31% |
| PPAR gamma | - | 0.8898 | 88.98% |
| Honey bee toxicity | - | 0.9697 | 96.97% |
| Biodegradation | - | 0.6500 | 65.00% |
| Crustacea aquatic toxicity | + | 0.5100 | 51.00% |
| Fish aquatic toxicity | + | 0.6552 | 65.52% |
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 | 95.90% | 91.49% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 89.07% | 93.65% |
| CHEMBL4145 | Q9UKV0 | Histone deacetylase 9 | 87.41% | 85.49% |
| CHEMBL4208 | P20618 | Proteasome component C5 | 87.28% | 90.00% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.88% | 86.33% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 86.81% | 94.73% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 86.59% | 90.24% |
| CHEMBL2039 | P27338 | Monoamine oxidase B | 85.83% | 92.51% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 85.01% | 93.10% |
| CHEMBL2716 | Q8WUI4 | Histone deacetylase 7 | 83.55% | 89.44% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 83.24% | 93.99% |
| CHEMBL4657 | Q6V1X1 | Dipeptidyl peptidase VIII | 82.39% | 97.21% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 91998 |
| LOTUS | LTS0064479 |
| wikiData | Q27259579 |