2,4-Hexadiene, 3-methyl-
| Internal ID | 9bcbafcb-2568-4c35-afb6-5ba132a93f14 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (2E,4E)-3-methylhexa-2,4-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H12/c1-4-6-7(3)5-2/h4-6H,1-3H3/b6-4+,7-5+ |
| InChI Key | KOXWOWPVSGRFCZ-YDFGWWAZSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C7H12 |
| Molecular Weight | 96.17 g/mol |
| Exact Mass | 96.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.90 |
| Atomic LogP (AlogP) | 2.53 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 28823-42-9 |
| 2,4-Hexadiene, 3-methyl- |
| 3Methyl2,4hexadiene |
| RefChem:443899 |
| (2E,4E)-3-methylhexa-2,4-diene |
| SCHEMBL735415 |
| SCHEMBL3460827 |
| SCHEMBL3462936 |
| KOXWOWPVSGRFCZ-YDFGWWAZSA-N |
| AKOS025295060 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9907 | 99.07% |
| Caco-2 | + | 0.9328 | 93.28% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6286 | 62.86% |
| Subcellular localzation | Lysosomes | 0.5360 | 53.60% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9390 | 93.90% |
| OATP1B3 inhibitior | + | 0.9600 | 96.00% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.8836 | 88.36% |
| P-glycoprotein inhibitior | - | 0.9903 | 99.03% |
| P-glycoprotein substrate | - | 0.9787 | 97.87% |
| CYP3A4 substrate | - | 0.7403 | 74.03% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7944 | 79.44% |
| CYP3A4 inhibition | - | 0.9225 | 92.25% |
| CYP2C9 inhibition | - | 0.9197 | 91.97% |
| CYP2C19 inhibition | - | 0.9040 | 90.40% |
| CYP2D6 inhibition | - | 0.9227 | 92.27% |
| CYP1A2 inhibition | - | 0.8777 | 87.77% |
| CYP2C8 inhibition | - | 0.9910 | 99.10% |
| CYP inhibitory promiscuity | - | 0.6776 | 67.76% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.6983 | 69.83% |
| Carcinogenicity (trinary) | Warning | 0.5815 | 58.15% |
| Eye corrosion | + | 0.9310 | 93.10% |
| Eye irritation | + | 0.9937 | 99.37% |
| Skin irritation | + | 0.8578 | 85.78% |
| Skin corrosion | - | 0.6632 | 66.32% |
| Ames mutagenesis | - | 0.8200 | 82.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7093 | 70.93% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6448 | 64.48% |
| skin sensitisation | + | 0.8962 | 89.62% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | - | 0.9333 | 93.33% |
| Mitochondrial toxicity | - | 0.6539 | 65.39% |
| Nephrotoxicity | + | 0.6609 | 66.09% |
| Acute Oral Toxicity (c) | III | 0.7827 | 78.27% |
| Estrogen receptor binding | - | 0.9619 | 96.19% |
| Androgen receptor binding | - | 0.9462 | 94.62% |
| Thyroid receptor binding | - | 0.8858 | 88.58% |
| Glucocorticoid receptor binding | - | 0.8782 | 87.82% |
| Aromatase binding | - | 0.9159 | 91.59% |
| PPAR gamma | - | 0.9376 | 93.76% |
| Honey bee toxicity | - | 0.8862 | 88.62% |
| Biodegradation | + | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | - | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.8097 | 80.97% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
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