1,2-Dimethyl-1,4-cyclohexadiene
| Internal ID | 686ec8a2-73da-4274-a642-17cc3379faa2 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 1,2-dimethylcyclohexa-1,4-diene |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H12/c1-7-5-3-4-6-8(7)2/h3-4H,5-6H2,1-2H3 |
| InChI Key | QBSFOUVYWBJKBF-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C8H12 |
| Molecular Weight | 108.18 g/mol |
| Exact Mass | 108.093900383 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.67 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 17351-28-9 |
| 1,4-Cyclohexadiene, 1,2-dimethyl- |
| DTXSID50169631 |
| RefChem:71968 |
| DTXCID4092122 |
| QBSFOUVYWBJKBF-UHFFFAOYSA-N |
| 1,2-dimethylcyclohexa-1,4-diene |
| SCHEMBL790604 |
| 1,2-dimethyl-cyclohexa-1,4-diene |
| AKOS006272088 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9936 | 99.36% |
| Caco-2 | + | 0.9483 | 94.83% |
| Blood Brain Barrier | + | 0.9750 | 97.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5985 | 59.85% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9738 | 97.38% |
| OATP1B3 inhibitior | + | 0.9379 | 93.79% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7500 | 75.00% |
| BSEP inhibitior | - | 0.9144 | 91.44% |
| P-glycoprotein inhibitior | - | 0.9886 | 98.86% |
| P-glycoprotein substrate | - | 0.9877 | 98.77% |
| CYP3A4 substrate | - | 0.7880 | 78.80% |
| CYP2C9 substrate | - | 0.8046 | 80.46% |
| CYP2D6 substrate | - | 0.7664 | 76.64% |
| CYP3A4 inhibition | - | 0.8723 | 87.23% |
| CYP2C9 inhibition | - | 0.9222 | 92.22% |
| CYP2C19 inhibition | - | 0.8603 | 86.03% |
| CYP2D6 inhibition | - | 0.8924 | 89.24% |
| CYP1A2 inhibition | - | 0.6909 | 69.09% |
| CYP2C8 inhibition | - | 0.9941 | 99.41% |
| CYP inhibitory promiscuity | - | 0.5913 | 59.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5117 | 51.17% |
| Carcinogenicity (trinary) | Warning | 0.5083 | 50.83% |
| Eye corrosion | + | 0.6965 | 69.65% |
| Eye irritation | + | 0.9937 | 99.37% |
| Skin irritation | + | 0.8120 | 81.20% |
| Skin corrosion | - | 0.9010 | 90.10% |
| Ames mutagenesis | - | 0.8000 | 80.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6142 | 61.42% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7803 | 78.03% |
| skin sensitisation | + | 0.9359 | 93.59% |
| Respiratory toxicity | - | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5444 | 54.44% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.5643 | 56.43% |
| Acute Oral Toxicity (c) | III | 0.5914 | 59.14% |
| Estrogen receptor binding | - | 0.9872 | 98.72% |
| Androgen receptor binding | - | 0.7843 | 78.43% |
| Thyroid receptor binding | - | 0.9323 | 93.23% |
| Glucocorticoid receptor binding | - | 0.9408 | 94.08% |
| Aromatase binding | - | 0.8927 | 89.27% |
| PPAR gamma | - | 0.9442 | 94.42% |
| Honey bee toxicity | - | 0.9803 | 98.03% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | + | 0.9968 | 99.68% |
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 |
|---|---|---|---|---|
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.48% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 80.51% | 96.09% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.18% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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