1,3-Cyclopentadiene, 5,5-dimethyl-2-ethyl-
| Internal ID | b0f80c34-e37f-4537-b982-3d35be6b1717 |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | 2-ethyl-5,5-dimethylcyclopenta-1,3-diene |
| SMILES (Canonical) | CCC1=CC(C=C1)(C)C |
| SMILES (Isomeric) | CCC1=CC(C=C1)(C)C |
| InChI | InChI=1S/C9H14/c1-4-8-5-6-9(2,3)7-8/h5-7H,4H2,1-3H3 |
| InChI Key | MEEFWEAXJLBAKY-UHFFFAOYSA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C9H14 |
| Molecular Weight | 122.21 g/mol |
| Exact Mass | 122.109550447 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.10 |
| Atomic LogP (AlogP) | 2.92 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| Npc271042 |
| 1,3-Cyclopentadiene, 5,5-dimethyl-2-ethyl- |
| MEEFWEAXJLBAKY-UHFFFAOYSA-N |
| 2-Ethyl-5,5-dimethyl-1,3-cyclopentadiene |
| 2-Ethyl-5,5-dimethyl-1,3-cyclopentadiene # |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.9632 | 96.32% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7857 | 78.57% |
| Subcellular localzation | Lysosomes | 0.5814 | 58.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9307 | 93.07% |
| OATP1B3 inhibitior | + | 0.9398 | 93.98% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.7750 | 77.50% |
| BSEP inhibitior | - | 0.8340 | 83.40% |
| P-glycoprotein inhibitior | - | 0.9824 | 98.24% |
| P-glycoprotein substrate | - | 0.8691 | 86.91% |
| CYP3A4 substrate | - | 0.6705 | 67.05% |
| CYP2C9 substrate | - | 0.8164 | 81.64% |
| CYP2D6 substrate | - | 0.7848 | 78.48% |
| CYP3A4 inhibition | - | 0.8061 | 80.61% |
| CYP2C9 inhibition | - | 0.7757 | 77.57% |
| CYP2C19 inhibition | - | 0.8276 | 82.76% |
| CYP2D6 inhibition | - | 0.9207 | 92.07% |
| CYP1A2 inhibition | - | 0.8153 | 81.53% |
| CYP2C8 inhibition | - | 0.9518 | 95.18% |
| CYP inhibitory promiscuity | + | 0.5967 | 59.67% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5000 | 50.00% |
| Carcinogenicity (trinary) | Warning | 0.5699 | 56.99% |
| Eye corrosion | + | 0.6937 | 69.37% |
| Eye irritation | + | 0.9883 | 98.83% |
| Skin irritation | + | 0.7573 | 75.73% |
| Skin corrosion | - | 0.8939 | 89.39% |
| Ames mutagenesis | - | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6647 | 66.47% |
| Micronuclear | - | 0.9600 | 96.00% |
| Hepatotoxicity | + | 0.7151 | 71.51% |
| skin sensitisation | + | 0.9389 | 93.89% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.5711 | 57.11% |
| Nephrotoxicity | - | 0.6140 | 61.40% |
| Acute Oral Toxicity (c) | III | 0.8461 | 84.61% |
| Estrogen receptor binding | - | 0.9386 | 93.86% |
| Androgen receptor binding | - | 0.9207 | 92.07% |
| Thyroid receptor binding | - | 0.8548 | 85.48% |
| Glucocorticoid receptor binding | - | 0.8435 | 84.35% |
| Aromatase binding | - | 0.8616 | 86.16% |
| PPAR gamma | - | 0.8527 | 85.27% |
| Honey bee toxicity | - | 0.9588 | 95.88% |
| Biodegradation | - | 0.5500 | 55.00% |
| Crustacea aquatic toxicity | + | 0.6504 | 65.04% |
| Fish aquatic toxicity | + | 0.9351 | 93.51% |
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 |
|---|---|---|---|---|
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.32% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.47% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.82% | 90.17% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.08% | 98.95% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.41% | 91.11% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 81.20% | 85.30% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 81.17% | 97.25% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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