1-Penten-2-ol
| Internal ID | 416b3731-064b-4cbe-b33d-f4517cbba5aa |
| Taxonomy | Organic oxygen compounds > Organooxygen compounds > Enols |
| IUPAC Name | pent-1-en-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C5H10O/c1-3-4-5(2)6/h6H,2-4H2,1H3 |
| InChI Key | RTJBLRZRSVEQRH-UHFFFAOYSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C5H10O |
| Molecular Weight | 86.13 g/mol |
| Exact Mass | 86.073164938 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.86 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 61923-56-6 |
| 1-Penten-2-ol |
| Penten-2-ol |
| pent-1-en-2-ol |
| DTXSID50210955 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9915 | 99.15% |
| Caco-2 | + | 0.8214 | 82.14% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Mitochondria | 0.3248 | 32.48% |
| OATP2B1 inhibitior | - | 0.8592 | 85.92% |
| OATP1B1 inhibitior | + | 0.9278 | 92.78% |
| OATP1B3 inhibitior | + | 0.9353 | 93.53% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9522 | 95.22% |
| P-glycoprotein inhibitior | - | 0.9813 | 98.13% |
| P-glycoprotein substrate | - | 0.9654 | 96.54% |
| CYP3A4 substrate | - | 0.7868 | 78.68% |
| CYP2C9 substrate | - | 0.7957 | 79.57% |
| CYP2D6 substrate | - | 0.7785 | 77.85% |
| CYP3A4 inhibition | - | 0.9241 | 92.41% |
| CYP2C9 inhibition | - | 0.9089 | 90.89% |
| CYP2C19 inhibition | - | 0.8265 | 82.65% |
| CYP2D6 inhibition | - | 0.9268 | 92.68% |
| CYP1A2 inhibition | - | 0.5379 | 53.79% |
| CYP2C8 inhibition | - | 0.9671 | 96.71% |
| CYP inhibitory promiscuity | - | 0.7892 | 78.92% |
| UGT catelyzed | + | 0.6000 | 60.00% |
| Carcinogenicity (binary) | - | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6061 | 60.61% |
| Eye corrosion | + | 0.6925 | 69.25% |
| Eye irritation | + | 0.9776 | 97.76% |
| Skin irritation | + | 0.6955 | 69.55% |
| Skin corrosion | - | 0.8027 | 80.27% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7676 | 76.76% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.7074 | 70.74% |
| skin sensitisation | + | 0.8528 | 85.28% |
| Respiratory toxicity | - | 0.9222 | 92.22% |
| Reproductive toxicity | - | 0.9778 | 97.78% |
| Mitochondrial toxicity | - | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.5646 | 56.46% |
| Acute Oral Toxicity (c) | II | 0.6398 | 63.98% |
| Estrogen receptor binding | - | 0.9122 | 91.22% |
| Androgen receptor binding | - | 0.9397 | 93.97% |
| Thyroid receptor binding | - | 0.8722 | 87.22% |
| Glucocorticoid receptor binding | - | 0.8895 | 88.95% |
| Aromatase binding | - | 0.8808 | 88.08% |
| PPAR gamma | - | 0.9279 | 92.79% |
| Honey bee toxicity | - | 0.9736 | 97.36% |
| Biodegradation | + | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6832 | 68.32% |
| Fish aquatic toxicity | - | 0.5051 | 50.51% |
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 |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 87.88% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 86.93% | 98.95% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.42% | 96.09% |
| PubChem | 173840 |
| LOTUS | LTS0139059 |
| wikiData | Q83085792 |