1,4-Cyclohexadiene, 3,3,6,6-tetramethyl-
| Internal ID | 9f183963-6471-46bd-91cc-6d46dc24147b |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Olefins > Cyclic olefins |
| IUPAC Name | 3,3,6,6-tetramethylcyclohexa-1,4-diene |
| SMILES (Canonical) | CC1(C=CC(C=C1)(C)C)C |
| SMILES (Isomeric) | CC1(C=CC(C=C1)(C)C)C |
| InChI | InChI=1S/C10H16/c1-9(2)5-7-10(3,4)8-6-9/h5-8H,1-4H3 |
| InChI Key | IDFBAZYYEXBGJO-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C10H16 |
| Molecular Weight | 136.23 g/mol |
| Exact Mass | 136.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.90 |
| Atomic LogP (AlogP) | 3.16 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 1,4-Cyclohexadiene, 3,3,6,6-tetramethyl- |
| DTXSID00176774 |
| RefChem:1053230 |
| DTXCID2099265 |
| 3,3,6,6-Tetramethylcyclohexa-1,4-diene |
| 3,3,6,6-Tetramethyl-1,4-cyclohexadiene |
| SCHEMBL16534479 |
| IDFBAZYYEXBGJO-UHFFFAOYSA-N |
| 3,3,6,6-tetramethyl-cyclohexa-1,4-diene |
| 3,3,6,6-Tetramethyl-1,4-cyclohexadiene # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.8846 | 88.46% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.9429 | 94.29% |
| Subcellular localzation | Lysosomes | 0.5911 | 59.11% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9623 | 96.23% |
| OATP1B3 inhibitior | + | 0.9483 | 94.83% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.8750 | 87.50% |
| BSEP inhibitior | - | 0.9017 | 90.17% |
| P-glycoprotein inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein substrate | - | 0.9897 | 98.97% |
| CYP3A4 substrate | - | 0.7458 | 74.58% |
| CYP2C9 substrate | - | 0.7979 | 79.79% |
| CYP2D6 substrate | - | 0.8116 | 81.16% |
| CYP3A4 inhibition | - | 0.7873 | 78.73% |
| CYP2C9 inhibition | - | 0.8604 | 86.04% |
| CYP2C19 inhibition | - | 0.9381 | 93.81% |
| CYP2D6 inhibition | - | 0.9546 | 95.46% |
| CYP1A2 inhibition | - | 0.8769 | 87.69% |
| CYP2C8 inhibition | - | 0.9903 | 99.03% |
| CYP inhibitory promiscuity | - | 0.7423 | 74.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | + | 0.5164 | 51.64% |
| Carcinogenicity (trinary) | Warning | 0.5576 | 55.76% |
| Eye corrosion | + | 0.9743 | 97.43% |
| Eye irritation | + | 1.0000 | 100.00% |
| Skin irritation | + | 0.8548 | 85.48% |
| Skin corrosion | - | 0.8506 | 85.06% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7451 | 74.51% |
| Micronuclear | - | 0.9700 | 97.00% |
| Hepatotoxicity | + | 0.8604 | 86.04% |
| skin sensitisation | + | 0.9440 | 94.40% |
| Respiratory toxicity | - | 0.7889 | 78.89% |
| Reproductive toxicity | + | 0.5333 | 53.33% |
| Mitochondrial toxicity | - | 0.6129 | 61.29% |
| Nephrotoxicity | + | 0.6816 | 68.16% |
| Acute Oral Toxicity (c) | III | 0.8043 | 80.43% |
| Estrogen receptor binding | - | 0.8379 | 83.79% |
| Androgen receptor binding | - | 0.9044 | 90.44% |
| Thyroid receptor binding | - | 0.7630 | 76.30% |
| Glucocorticoid receptor binding | - | 0.7676 | 76.76% |
| Aromatase binding | - | 0.7932 | 79.32% |
| PPAR gamma | - | 0.8198 | 81.98% |
| Honey bee toxicity | - | 0.8932 | 89.32% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5900 | 59.00% |
| Fish aquatic toxicity | + | 0.9173 | 91.73% |
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 | 83.73% | 96.09% |
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