(2Z)-2-ethylidene-1,1-dimethylcyclopentane
| Internal ID | 597ee1b3-d247-42a7-af69-36e0191082af |
| Taxonomy | Hydrocarbons > Unsaturated hydrocarbons > Branched unsaturated hydrocarbons |
| IUPAC Name | (2Z)-2-ethylidene-1,1-dimethylcyclopentane |
| SMILES (Canonical) | CC=C1CCCC1(C)C |
| SMILES (Isomeric) | C/C=C\1/CCCC1(C)C |
| InChI | InChI=1S/C9H16/c1-4-8-6-5-7-9(8,2)3/h4H,5-7H2,1-3H3/b8-4- |
| InChI Key | IJDNXMNCGKAWHQ-YWEYNIOJSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H16 |
| Molecular Weight | 124.22 g/mol |
| Exact Mass | 124.125200510 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.14 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | + | 0.9610 | 96.10% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7571 | 75.71% |
| Subcellular localzation | Lysosomes | 0.5550 | 55.50% |
| OATP2B1 inhibitior | - | 0.8515 | 85.15% |
| OATP1B1 inhibitior | + | 0.8759 | 87.59% |
| OATP1B3 inhibitior | + | 0.8629 | 86.29% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.6750 | 67.50% |
| BSEP inhibitior | - | 0.9055 | 90.55% |
| P-glycoprotein inhibitior | - | 0.9827 | 98.27% |
| P-glycoprotein substrate | - | 0.9778 | 97.78% |
| CYP3A4 substrate | - | 0.6684 | 66.84% |
| CYP2C9 substrate | - | 0.8058 | 80.58% |
| CYP2D6 substrate | - | 0.7808 | 78.08% |
| CYP3A4 inhibition | - | 0.9235 | 92.35% |
| CYP2C9 inhibition | - | 0.8770 | 87.70% |
| CYP2C19 inhibition | - | 0.8563 | 85.63% |
| CYP2D6 inhibition | - | 0.9464 | 94.64% |
| CYP1A2 inhibition | - | 0.8162 | 81.62% |
| CYP2C8 inhibition | - | 0.9774 | 97.74% |
| CYP inhibitory promiscuity | - | 0.6530 | 65.30% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7100 | 71.00% |
| Carcinogenicity (trinary) | Warning | 0.4763 | 47.63% |
| Eye corrosion | - | 0.8175 | 81.75% |
| Eye irritation | + | 0.9661 | 96.61% |
| Skin irritation | + | 0.6741 | 67.41% |
| Skin corrosion | - | 0.9714 | 97.14% |
| Ames mutagenesis | - | 0.8233 | 82.33% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6687 | 66.87% |
| Micronuclear | - | 0.9900 | 99.00% |
| Hepatotoxicity | + | 0.7033 | 70.33% |
| skin sensitisation | + | 0.8875 | 88.75% |
| Respiratory toxicity | - | 0.6889 | 68.89% |
| Reproductive toxicity | - | 0.5778 | 57.78% |
| Mitochondrial toxicity | - | 0.6564 | 65.64% |
| Nephrotoxicity | - | 0.5905 | 59.05% |
| Acute Oral Toxicity (c) | III | 0.8368 | 83.68% |
| Estrogen receptor binding | - | 0.9693 | 96.93% |
| Androgen receptor binding | - | 0.8623 | 86.23% |
| Thyroid receptor binding | - | 0.8797 | 87.97% |
| Glucocorticoid receptor binding | - | 0.9038 | 90.38% |
| Aromatase binding | - | 0.8673 | 86.73% |
| PPAR gamma | - | 0.9185 | 91.85% |
| Honey bee toxicity | - | 0.9166 | 91.66% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | + | 0.5700 | 57.00% |
| Fish aquatic toxicity | + | 0.9930 | 99.30% |
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 |
|---|---|---|---|---|
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 94.24% | 91.11% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.62% | 95.56% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 82.62% | 96.09% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 81.75% | 94.75% |
| CHEMBL1977 | P11473 | Vitamin D receptor | 80.48% | 99.43% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 80.33% | 85.30% |
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