trans-4-Hepten-2-ol
| Internal ID | e7420c02-1ed8-4578-a7b0-4def78847839 |
| Taxonomy | Lipids and lipid-like molecules > Fatty Acyls > Fatty alcohols |
| IUPAC Name | (E)-hept-4-en-2-ol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H14O/c1-3-4-5-6-7(2)8/h4-5,7-8H,3,6H2,1-2H3/b5-4+ |
| InChI Key | KZUFTCBJDQXWOJ-SNAWJCMRSA-N |
| Popularity | 9 references in papers |
| Molecular Formula | C7H14O |
| Molecular Weight | 114.19 g/mol |
| Exact Mass | 114.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 20.20 Ų |
| XlogP | 1.70 |
| Atomic LogP (AlogP) | 1.72 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| 58927-81-4 |
| DTXSID20886348 |
| trans-4-Hepten-2-ol |
| RefChem:1100240 |
| DTXCID201025681 |
| 261-500-4 |
| (E)-Hept-4-en-2-ol |
| (E)-4-Hepten-2-ol |
| delta4-hepten-2-ol. |
| trans-4-hepten-2-one |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9916 | 99.16% |
| Caco-2 | + | 0.8926 | 89.26% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.3445 | 34.45% |
| OATP2B1 inhibitior | - | 0.8608 | 86.08% |
| OATP1B1 inhibitior | + | 0.9092 | 90.92% |
| OATP1B3 inhibitior | + | 0.9250 | 92.50% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9105 | 91.05% |
| P-glycoprotein inhibitior | - | 0.9825 | 98.25% |
| P-glycoprotein substrate | - | 0.9786 | 97.86% |
| CYP3A4 substrate | - | 0.7693 | 76.93% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.7129 | 71.29% |
| CYP3A4 inhibition | - | 0.9398 | 93.98% |
| CYP2C9 inhibition | - | 0.9095 | 90.95% |
| CYP2C19 inhibition | - | 0.8310 | 83.10% |
| CYP2D6 inhibition | - | 0.9333 | 93.33% |
| CYP1A2 inhibition | - | 0.5342 | 53.42% |
| CYP2C8 inhibition | - | 0.9895 | 98.95% |
| CYP inhibitory promiscuity | - | 0.8285 | 82.85% |
| UGT catelyzed | + | 0.8000 | 80.00% |
| Carcinogenicity (binary) | + | 0.5600 | 56.00% |
| Carcinogenicity (trinary) | Non-required | 0.6324 | 63.24% |
| Eye corrosion | + | 0.5380 | 53.80% |
| Eye irritation | + | 0.9325 | 93.25% |
| Skin irritation | + | 0.6004 | 60.04% |
| Skin corrosion | - | 0.9625 | 96.25% |
| Ames mutagenesis | - | 0.8083 | 80.83% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7047 | 70.47% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5122 | 51.22% |
| skin sensitisation | + | 0.9077 | 90.77% |
| Respiratory toxicity | - | 0.8000 | 80.00% |
| Reproductive toxicity | - | 0.9405 | 94.05% |
| Mitochondrial toxicity | - | 0.9000 | 90.00% |
| Nephrotoxicity | - | 0.7831 | 78.31% |
| Acute Oral Toxicity (c) | III | 0.8890 | 88.90% |
| Estrogen receptor binding | - | 0.9720 | 97.20% |
| Androgen receptor binding | - | 0.9323 | 93.23% |
| Thyroid receptor binding | - | 0.8809 | 88.09% |
| Glucocorticoid receptor binding | - | 0.9033 | 90.33% |
| Aromatase binding | - | 0.9506 | 95.06% |
| PPAR gamma | - | 0.9066 | 90.66% |
| Honey bee toxicity | - | 0.9724 | 97.24% |
| Biodegradation | + | 0.8000 | 80.00% |
| Crustacea aquatic toxicity | - | 0.9500 | 95.00% |
| Fish aquatic toxicity | - | 0.4235 | 42.35% |
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 | 91.47% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.37% | 98.95% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 86.16% | 97.29% |
| CHEMBL2885 | P07451 | Carbonic anhydrase III | 83.46% | 87.45% |
| CHEMBL218 | P21554 | Cannabinoid CB1 receptor | 83.28% | 96.61% |
| PubChem | 5352825 |
| LOTUS | LTS0141720 |
| wikiData | Q82865150 |