Cyclopentane, 1-butyl-2-propyl-
| Internal ID | 414013cf-63c1-4c57-a2da-97d57e8b1dfe |
| Taxonomy | Hydrocarbons > Saturated hydrocarbons > Cycloalkanes |
| IUPAC Name | 1-butyl-2-propylcyclopentane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C12H24/c1-3-5-8-12-10-6-9-11(12)7-4-2/h11-12H,3-10H2,1-2H3 |
| InChI Key | WYTQXVUYUANSKO-UHFFFAOYSA-N |
| Popularity | 3 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 | 5.90 |
| Atomic LogP (AlogP) | 4.39 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 5 |
| 62199-50-2 |
| 1-Butyl-2-propylcyclopentane |
| 1-Butyl-2-propylcyclopentane # |
| DTXSID20880927 |
| WYTQXVUYUANSKO-UHFFFAOYSA-N |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9934 | 99.34% |
| Caco-2 | + | 0.9248 | 92.48% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.5857 | 58.57% |
| Subcellular localzation | Lysosomes | 0.6732 | 67.32% |
| OATP2B1 inhibitior | - | 0.8395 | 83.95% |
| OATP1B1 inhibitior | + | 0.9323 | 93.23% |
| OATP1B3 inhibitior | + | 0.9448 | 94.48% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.8000 | 80.00% |
| BSEP inhibitior | - | 0.9381 | 93.81% |
| P-glycoprotein inhibitior | - | 0.9561 | 95.61% |
| P-glycoprotein substrate | - | 0.8103 | 81.03% |
| CYP3A4 substrate | - | 0.6703 | 67.03% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7243 | 72.43% |
| CYP3A4 inhibition | - | 0.9793 | 97.93% |
| CYP2C9 inhibition | - | 0.9018 | 90.18% |
| CYP2C19 inhibition | - | 0.9093 | 90.93% |
| CYP2D6 inhibition | - | 0.9284 | 92.84% |
| CYP1A2 inhibition | - | 0.6510 | 65.10% |
| CYP2C8 inhibition | - | 0.9421 | 94.21% |
| CYP inhibitory promiscuity | - | 0.7342 | 73.42% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7400 | 74.00% |
| Carcinogenicity (trinary) | Non-required | 0.5655 | 56.55% |
| Eye corrosion | + | 0.9436 | 94.36% |
| Eye irritation | + | 0.9832 | 98.32% |
| Skin irritation | + | 0.6503 | 65.03% |
| Skin corrosion | - | 0.9857 | 98.57% |
| Ames mutagenesis | - | 0.9300 | 93.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5060 | 50.60% |
| Micronuclear | - | 1.0000 | 100.00% |
| Hepatotoxicity | + | 0.6532 | 65.32% |
| skin sensitisation | + | 0.9227 | 92.27% |
| Respiratory toxicity | - | 0.7000 | 70.00% |
| Reproductive toxicity | - | 0.6109 | 61.09% |
| Mitochondrial toxicity | - | 0.8000 | 80.00% |
| Nephrotoxicity | + | 0.6763 | 67.63% |
| Acute Oral Toxicity (c) | III | 0.5060 | 50.60% |
| Estrogen receptor binding | - | 0.7971 | 79.71% |
| Androgen receptor binding | - | 0.6987 | 69.87% |
| Thyroid receptor binding | - | 0.7466 | 74.66% |
| Glucocorticoid receptor binding | - | 0.9139 | 91.39% |
| Aromatase binding | - | 0.8356 | 83.56% |
| PPAR gamma | - | 0.8989 | 89.89% |
| Honey bee toxicity | - | 0.9904 | 99.04% |
| Biodegradation | - | 0.5000 | 50.00% |
| Crustacea aquatic toxicity | + | 0.5548 | 55.48% |
| Fish aquatic toxicity | + | 0.9918 | 99.18% |
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 |
|---|---|---|---|---|
| CHEMBL240 | Q12809 | HERG | 94.98% | 89.76% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.83% | 98.95% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 92.34% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.33% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 88.28% | 97.09% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 86.18% | 91.81% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 85.71% | 95.50% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 84.34% | 95.93% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 82.59% | 99.18% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 81.84% | 100.00% |
| CHEMBL1902 | P62942 | FK506-binding protein 1A | 81.82% | 97.05% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 81.10% | 95.00% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.98% | 97.79% |
| CHEMBL5255 | O00206 | Toll-like receptor 4 | 80.88% | 92.50% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 80.81% | 90.71% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 80.04% | 92.94% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 112469 |
| LOTUS | LTS0105189 |
| wikiData | Q82862309 |