1,5-Hexadiene
| Internal ID | f19684a5-249b-4166-b77e-7b18330c8002 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Acyclic olefins > Alkadienes |
| IUPAC Name | hexa-1,5-diene |
| SMILES (Canonical) | C=CCCC=C |
| SMILES (Isomeric) | C=CCCC=C |
| InChI | InChI=1S/C6H10/c1-3-5-6-4-2/h3-4H,1-2,5-6H2 |
| InChI Key | PYGSKMBEVAICCR-UHFFFAOYSA-N |
| Popularity | 612 references in papers |
| Molecular Formula | C6H10 |
| Molecular Weight | 82.14 g/mol |
| Exact Mass | 82.078250319 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.14 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 3 |
| 592-42-7 |
| Diallyl |
| Biallyl |
| Hexadiene (DOT) |
| alpha,omega-Hexadiene |
| 4MTZ4764FI |
| DTXSID4049323 |
| NSC-60690 |
| DTXCID9029279 |
| RefChem:73512 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9792 | 97.92% |
| Caco-2 | + | 0.7649 | 76.49% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Lysosomes | 0.3748 | 37.48% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9612 | 96.12% |
| OATP1B3 inhibitior | + | 0.9513 | 95.13% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.9336 | 93.36% |
| P-glycoprotein inhibitior | - | 0.9837 | 98.37% |
| P-glycoprotein substrate | - | 0.9949 | 99.49% |
| CYP3A4 substrate | - | 0.8084 | 80.84% |
| CYP2C9 substrate | - | 0.8078 | 80.78% |
| CYP2D6 substrate | - | 0.6963 | 69.63% |
| CYP3A4 inhibition | - | 0.9721 | 97.21% |
| CYP2C9 inhibition | - | 0.9172 | 91.72% |
| CYP2C19 inhibition | - | 0.9044 | 90.44% |
| CYP2D6 inhibition | - | 0.9609 | 96.09% |
| CYP1A2 inhibition | - | 0.7610 | 76.10% |
| CYP2C8 inhibition | - | 0.9880 | 98.80% |
| CYP inhibitory promiscuity | - | 0.6957 | 69.57% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5700 | 57.00% |
| Carcinogenicity (trinary) | Warning | 0.5213 | 52.13% |
| Eye corrosion | + | 0.9943 | 99.43% |
| Eye irritation | + | 0.9937 | 99.37% |
| Skin irritation | + | 0.8837 | 88.37% |
| Skin corrosion | - | 0.8407 | 84.07% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6825 | 68.25% |
| Micronuclear | - | 0.9500 | 95.00% |
| Hepatotoxicity | + | 0.7000 | 70.00% |
| skin sensitisation | + | 0.8336 | 83.36% |
| Respiratory toxicity | - | 0.9333 | 93.33% |
| Reproductive toxicity | - | 0.8556 | 85.56% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6618 | 66.18% |
| Acute Oral Toxicity (c) | III | 0.4851 | 48.51% |
| Estrogen receptor binding | - | 0.9266 | 92.66% |
| Androgen receptor binding | - | 0.9644 | 96.44% |
| Thyroid receptor binding | - | 0.9004 | 90.04% |
| Glucocorticoid receptor binding | - | 0.8588 | 85.88% |
| Aromatase binding | - | 0.9003 | 90.03% |
| PPAR gamma | - | 0.8929 | 89.29% |
| Honey bee toxicity | - | 0.5380 | 53.80% |
| Biodegradation | + | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.6300 | 63.00% |
| Fish aquatic toxicity | + | 0.7126 | 71.26% |
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 |
|---|---|---|---|---|
| CHEMBL1293255 | P15428 | 15-hydroxyprostaglandin dehydrogenase [NAD+] | 81.38% | 83.57% |
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