2,2,3-Trimethyl-3-cyclopentene-1-acetaldehyde
| Internal ID | 798f60da-fa9d-4a9d-a61a-01c68331ffc8 |
| Taxonomy | Organic oxygen compounds > Organic oxides |
| IUPAC Name | 2,2,3-trimethylcyclopent-3-ene-1-carbaldehyde |
| SMILES (Canonical) | CC1=CCC(C1(C)C)C=O |
| SMILES (Isomeric) | CC1=CCC(C1(C)C)C=O |
| InChI | InChI=1S/C9H14O/c1-7-4-5-8(6-10)9(7,2)3/h4,6,8H,5H2,1-3H3 |
| InChI Key | KUSHNIVDXXIKCE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C9H14O |
| Molecular Weight | 138.21 g/mol |
| Exact Mass | 138.104465066 g/mol |
| Topological Polar Surface Area (TPSA) | 17.10 Ų |
| XlogP | 1.60 |
| Atomic LogP (AlogP) | 2.18 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 1 |
| 2,2,3-trimethylcyclopent-3-ene-1-carbaldehyde |
| 2,2,3-Trimethylcyclopent-3-ene-1-carboxaldehyde |
| 2,2,3-trimethylcyclopent-3-enecarbaldehyde |
| SCHEMBL1043871 |
| DTXSID30424013 |
| KUSHNIVDXXIKCE-UHFFFAOYSA-N |
| 843T219 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9948 | 99.48% |
| Caco-2 | + | 0.7753 | 77.53% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Lysosomes | 0.5483 | 54.83% |
| OATP2B1 inhibitior | - | 0.8632 | 86.32% |
| OATP1B1 inhibitior | + | 0.9350 | 93.50% |
| OATP1B3 inhibitior | + | 0.8909 | 89.09% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.8440 | 84.40% |
| P-glycoprotein inhibitior | - | 0.9728 | 97.28% |
| P-glycoprotein substrate | - | 0.9715 | 97.15% |
| CYP3A4 substrate | - | 0.6260 | 62.60% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8100 | 81.00% |
| CYP3A4 inhibition | - | 0.9432 | 94.32% |
| CYP2C9 inhibition | - | 0.8658 | 86.58% |
| CYP2C19 inhibition | - | 0.8110 | 81.10% |
| CYP2D6 inhibition | - | 0.9495 | 94.95% |
| CYP1A2 inhibition | - | 0.8319 | 83.19% |
| CYP2C8 inhibition | - | 0.9729 | 97.29% |
| CYP inhibitory promiscuity | - | 0.6677 | 66.77% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.5817 | 58.17% |
| Carcinogenicity (trinary) | Non-required | 0.5357 | 53.57% |
| Eye corrosion | + | 0.5000 | 50.00% |
| Eye irritation | + | 0.9721 | 97.21% |
| Skin irritation | + | 0.8496 | 84.96% |
| Skin corrosion | - | 0.5994 | 59.94% |
| Ames mutagenesis | - | 0.9000 | 90.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7129 | 71.29% |
| Micronuclear | - | 0.9200 | 92.00% |
| Hepatotoxicity | + | 0.5698 | 56.98% |
| skin sensitisation | + | 0.9267 | 92.67% |
| Respiratory toxicity | - | 0.7222 | 72.22% |
| Reproductive toxicity | - | 0.7444 | 74.44% |
| Mitochondrial toxicity | - | 0.8486 | 84.86% |
| Nephrotoxicity | + | 0.5303 | 53.03% |
| Acute Oral Toxicity (c) | III | 0.7211 | 72.11% |
| Estrogen receptor binding | - | 0.9317 | 93.17% |
| Androgen receptor binding | - | 0.8264 | 82.64% |
| Thyroid receptor binding | - | 0.8803 | 88.03% |
| Glucocorticoid receptor binding | - | 0.9159 | 91.59% |
| Aromatase binding | - | 0.7937 | 79.37% |
| PPAR gamma | - | 0.8954 | 89.54% |
| Honey bee toxicity | - | 0.9395 | 93.95% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | + | 0.9555 | 95.55% |
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 | 92.96% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.21% | 91.11% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 85.05% | 96.09% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 82.51% | 94.73% |
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