2-Methyl-2-penten-1-ol
| Internal ID | 966bebe0-ddd3-4e01-8f79-a8c77a36e752 |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Alcohols and polyols > Primary alcohols |
| IUPAC Name | (E)-2-methylpent-2-en-1-ol |
| SMILES (Canonical) | CCC=C(C)CO |
| SMILES (Isomeric) | CC/C=C(\C)/CO |
| InChI | InChI=1S/C6H12O/c1-3-4-6(2)5-7/h4,7H,3,5H2,1-2H3/b6-4+ |
| InChI Key | KIKXGIRAIYTCRB-GQCTYLIASA-N |
| Popularity | 8 references in papers |
| Molecular Formula | C6H12O |
| Molecular Weight | 100.16 g/mol |
| Exact Mass | 100.088815002 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.50 |
| Atomic LogP (AlogP) | 1.33 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 1610-29-3 |
| 2-PENTEN-1-OL, 2-METHYL- |
| EINECS 216-549-6 |
| RefChem:88041 |
| KIKXGIRAIYTCRB-GQCTYLIASA-N |
| 2-Methylpent-2-en-1-ol |
| (E)-2-Methyl-2-penten-1-ol |
| 16958-19-3 |
| (E)-2-methylpent-2-en-1-ol |
| 2-Methyl-2-pentene-1-ol |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9871 | 98.71% |
| Caco-2 | + | 0.9194 | 91.94% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | - | 0.5000 | 50.00% |
| Subcellular localzation | Lysosomes | 0.6773 | 67.73% |
| OATP2B1 inhibitior | - | 0.8570 | 85.70% |
| OATP1B1 inhibitior | + | 0.9298 | 92.98% |
| OATP1B3 inhibitior | + | 0.9468 | 94.68% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.7000 | 70.00% |
| BSEP inhibitior | - | 0.9042 | 90.42% |
| P-glycoprotein inhibitior | - | 0.9859 | 98.59% |
| P-glycoprotein substrate | - | 0.9562 | 95.62% |
| CYP3A4 substrate | - | 0.7214 | 72.14% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7450 | 74.50% |
| CYP3A4 inhibition | - | 0.8373 | 83.73% |
| CYP2C9 inhibition | - | 0.8897 | 88.97% |
| CYP2C19 inhibition | - | 0.8683 | 86.83% |
| CYP2D6 inhibition | - | 0.8850 | 88.50% |
| CYP1A2 inhibition | - | 0.7282 | 72.82% |
| CYP2C8 inhibition | - | 0.9697 | 96.97% |
| CYP inhibitory promiscuity | - | 0.6440 | 64.40% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.5800 | 58.00% |
| Carcinogenicity (trinary) | Non-required | 0.5750 | 57.50% |
| Eye corrosion | + | 0.5632 | 56.32% |
| Eye irritation | + | 0.9773 | 97.73% |
| Skin irritation | + | 0.5747 | 57.47% |
| Skin corrosion | - | 0.8206 | 82.06% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7962 | 79.62% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.5176 | 51.76% |
| skin sensitisation | + | 0.6923 | 69.23% |
| Respiratory toxicity | - | 0.8444 | 84.44% |
| Reproductive toxicity | - | 0.9444 | 94.44% |
| Mitochondrial toxicity | - | 0.9250 | 92.50% |
| Nephrotoxicity | + | 0.5454 | 54.54% |
| Acute Oral Toxicity (c) | III | 0.8332 | 83.32% |
| Estrogen receptor binding | - | 0.9636 | 96.36% |
| Androgen receptor binding | - | 0.9005 | 90.05% |
| Thyroid receptor binding | - | 0.9413 | 94.13% |
| Glucocorticoid receptor binding | - | 0.9253 | 92.53% |
| Aromatase binding | - | 0.9141 | 91.41% |
| PPAR gamma | - | 0.8833 | 88.33% |
| Honey bee toxicity | - | 0.9447 | 94.47% |
| Biodegradation | + | 0.7500 | 75.00% |
| Crustacea aquatic toxicity | - | 0.8700 | 87.00% |
| Fish aquatic toxicity | + | 0.9405 | 94.05% |
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 | 85.75% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.92% | 96.09% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 80.63% | 97.29% |
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