Methallyl alcohol
| Internal ID | ef421636-4d35-49b8-b4d7-d52c5e057451 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | 2-methylprop-2-en-1-ol |
| SMILES (Canonical) | CC(=C)CO |
| SMILES (Isomeric) | CC(=C)CO |
| InChI | InChI=1S/C4H8O/c1-4(2)3-5/h5H,1,3H2,2H3 |
| InChI Key | BYDRTKVGBRTTIT-UHFFFAOYSA-N |
| Popularity | 128 references in papers |
| Molecular Formula | C4H8O |
| Molecular Weight | 72.11 g/mol |
| Exact Mass | 72.057514874 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 0.80 |
| Atomic LogP (AlogP) | 0.55 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| 513-42-8 |
| 2-Methylprop-2-en-1-ol |
| 2-Methylallyl alcohol |
| Isopropenyl carbinol |
| 2-Propen-1-ol, 2-methyl- |
| beta-Methallyl alcohol |
| Methacryl alcohol |
| 3-Hydroxy-2-methylpropene |
| beta-Methylallyl alcohol |
| 2-Methyl-2-propenol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9849 | 98.49% |
| Caco-2 | + | 0.6525 | 65.25% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6143 | 61.43% |
| Subcellular localzation | Lysosomes | 0.5878 | 58.78% |
| OATP2B1 inhibitior | - | 0.8698 | 86.98% |
| OATP1B1 inhibitior | + | 0.9384 | 93.84% |
| OATP1B3 inhibitior | + | 0.9525 | 95.25% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9406 | 94.06% |
| P-glycoprotein inhibitior | - | 0.9850 | 98.50% |
| P-glycoprotein substrate | - | 0.9790 | 97.90% |
| CYP3A4 substrate | - | 0.7617 | 76.17% |
| CYP2C9 substrate | - | 0.8453 | 84.53% |
| CYP2D6 substrate | - | 0.7851 | 78.51% |
| CYP3A4 inhibition | - | 0.8917 | 89.17% |
| CYP2C9 inhibition | - | 0.9279 | 92.79% |
| CYP2C19 inhibition | - | 0.8668 | 86.68% |
| CYP2D6 inhibition | - | 0.9448 | 94.48% |
| CYP1A2 inhibition | - | 0.7915 | 79.15% |
| CYP2C8 inhibition | - | 0.9937 | 99.37% |
| CYP inhibitory promiscuity | - | 0.8390 | 83.90% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | + | 0.5883 | 58.83% |
| Carcinogenicity (trinary) | Non-required | 0.5994 | 59.94% |
| Eye corrosion | + | 0.9404 | 94.04% |
| Eye irritation | + | 0.9823 | 98.23% |
| Skin irritation | + | 0.6351 | 63.51% |
| Skin corrosion | - | 0.5777 | 57.77% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8214 | 82.14% |
| Micronuclear | - | 0.9341 | 93.41% |
| Hepatotoxicity | + | 0.6410 | 64.10% |
| skin sensitisation | + | 0.5754 | 57.54% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.8139 | 81.39% |
| Acute Oral Toxicity (c) | III | 0.5393 | 53.93% |
| Estrogen receptor binding | - | 0.9302 | 93.02% |
| Androgen receptor binding | - | 0.9418 | 94.18% |
| Thyroid receptor binding | - | 0.8444 | 84.44% |
| Glucocorticoid receptor binding | - | 0.9285 | 92.85% |
| Aromatase binding | - | 0.8665 | 86.65% |
| PPAR gamma | - | 0.8678 | 86.78% |
| Honey bee toxicity | - | 0.9383 | 93.83% |
| Biodegradation | + | 0.9000 | 90.00% |
| Crustacea aquatic toxicity | - | 0.9400 | 94.00% |
| Fish aquatic toxicity | + | 0.7188 | 71.88% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.51% | 96.09% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 84.50% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 80.81% | 98.95% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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