Nonylcyclopropane
| Internal ID | f7c71557-0996-4a95-bb0e-f747607359e0 |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Cycloalkanes |
| IUPAC Name | nonylcyclopropane |
| SMILES (Canonical) | CCCCCCCCCC1CC1 |
| SMILES (Isomeric) | CCCCCCCCCC1CC1 |
| InChI | InChI=1S/C12H24/c1-2-3-4-5-6-7-8-9-12-10-11-12/h12H,2-11H2,1H3 |
| InChI Key | DTLFSMAJSOYMCO-UHFFFAOYSA-N |
| Popularity | 28 references in papers |
| Molecular Formula | C12H24 |
| Molecular Weight | 168.32 g/mol |
| Exact Mass | 168.187800766 g/mol |
| Topological Polar Surface Area (TPSA) | 0.00 Ų |
| XlogP | 6.20 |
| Atomic LogP (AlogP) | 4.54 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 8 |
| 74663-85-7 |
| n-nonyl-cyclopropane |
| DTXSID00880869 |
| RefChem:336172 |
| DTXCID701022218 |
| DTLFSMAJSOYMCO-UHFFFAOYSA-N |
| Nonylcyclopropane |
| Nonyl cyclopropane |
| Nonylcyclopropane # |
| SCHEMBL1847927 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9926 | 99.26% |
| Caco-2 | + | 0.8793 | 87.93% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | - | 0.5714 | 57.14% |
| Subcellular localzation | Lysosomes | 0.6012 | 60.12% |
| OATP2B1 inhibitior | - | 0.8500 | 85.00% |
| OATP1B1 inhibitior | + | 0.9605 | 96.05% |
| OATP1B3 inhibitior | + | 0.9459 | 94.59% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.9000 | 90.00% |
| BSEP inhibitior | - | 0.8045 | 80.45% |
| P-glycoprotein inhibitior | - | 0.9733 | 97.33% |
| P-glycoprotein substrate | - | 0.7812 | 78.12% |
| CYP3A4 substrate | - | 0.6515 | 65.15% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9825 | 98.25% |
| CYP2C9 inhibition | - | 0.8919 | 89.19% |
| CYP2C19 inhibition | - | 0.9104 | 91.04% |
| CYP2D6 inhibition | - | 0.9337 | 93.37% |
| CYP1A2 inhibition | - | 0.5550 | 55.50% |
| CYP2C8 inhibition | - | 0.8679 | 86.79% |
| CYP inhibitory promiscuity | - | 0.7697 | 76.97% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.6500 | 65.00% |
| Carcinogenicity (trinary) | Non-required | 0.5513 | 55.13% |
| Eye corrosion | + | 0.9904 | 99.04% |
| Eye irritation | + | 0.9865 | 98.65% |
| Skin irritation | + | 0.8498 | 84.98% |
| Skin corrosion | - | 0.9545 | 95.45% |
| Ames mutagenesis | - | 0.9191 | 91.91% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5851 | 58.51% |
| Micronuclear | - | 0.9300 | 93.00% |
| Hepatotoxicity | + | 0.6352 | 63.52% |
| skin sensitisation | + | 0.9140 | 91.40% |
| Respiratory toxicity | - | 0.7111 | 71.11% |
| Reproductive toxicity | - | 0.8423 | 84.23% |
| Mitochondrial toxicity | - | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.4589 | 45.89% |
| Acute Oral Toxicity (c) | III | 0.5351 | 53.51% |
| Estrogen receptor binding | - | 0.8644 | 86.44% |
| Androgen receptor binding | - | 0.8649 | 86.49% |
| Thyroid receptor binding | - | 0.5911 | 59.11% |
| Glucocorticoid receptor binding | - | 0.8249 | 82.49% |
| Aromatase binding | - | 0.8336 | 83.36% |
| PPAR gamma | - | 0.8381 | 83.81% |
| Honey bee toxicity | - | 0.9856 | 98.56% |
| Biodegradation | + | 0.8750 | 87.50% |
| Crustacea aquatic toxicity | + | 0.7890 | 78.90% |
| Fish aquatic toxicity | + | 0.9812 | 98.12% |
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 |
|---|---|---|---|---|
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 97.74% | 90.24% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.18% | 97.25% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.49% | 89.63% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 93.67% | 96.09% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.43% | 97.79% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 92.00% | 92.86% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.29% | 98.95% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 89.04% | 91.81% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.90% | 97.09% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 88.81% | 92.08% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 88.44% | 100.00% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 88.38% | 95.17% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 87.44% | 97.29% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.01% | 95.50% |
| CHEMBL240 | Q12809 | HERG | 83.74% | 89.76% |
| CHEMBL1907 | P15144 | Aminopeptidase N | 83.15% | 93.31% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 83.10% | 99.17% |
| CHEMBL1968 | P07099 | Epoxide hydrolase 1 | 83.01% | 98.57% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 81.98% | 99.18% |
| CHEMBL4333 | P21453 | Sphingosine 1-phosphate receptor Edg-1 | 80.68% | 96.99% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 80.38% | 93.56% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.12% | 96.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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