(1R,4aR,8aS)-8a-isocyano-1,4a-dimethyl-7-propyl-1,2,3,4,5,6-hexahydronaphthalene
| Internal ID | 766f7fdf-4f21-42df-aef8-cedcec677d4d |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Organic isocyanides |
| IUPAC Name | (1R,4aR,8aS)-8a-isocyano-1,4a-dimethyl-7-propyl-1,2,3,4,5,6-hexahydronaphthalene |
| SMILES (Canonical) | CCCC1=CC2(C(CCCC2(CC1)C)C)[N+]#[C-] |
| SMILES (Isomeric) | CCCC1=C[C@]2([C@@H](CCC[C@@]2(CC1)C)C)[N+]#[C-] |
| InChI | InChI=1S/C16H25N/c1-5-7-14-9-11-15(3)10-6-8-13(2)16(15,12-14)17-4/h12-13H,5-11H2,1-3H3/t13-,15-,16-/m1/s1 |
| InChI Key | FJRCDFUABIVCCI-FVQBIDKESA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H25N |
| Molecular Weight | 231.38 g/mol |
| Exact Mass | 231.198699802 g/mol |
| Topological Polar Surface Area (TPSA) | 4.40 Ų |
| XlogP | 4.40 |
| Atomic LogP (AlogP) | 4.99 |
| H-Bond Acceptor | 0 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 2 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9720 | 97.20% |
| Caco-2 | + | 0.9360 | 93.60% |
| Blood Brain Barrier | + | 0.9500 | 95.00% |
| Human oral bioavailability | + | 0.8429 | 84.29% |
| Subcellular localzation | Plasma membrane | 0.4211 | 42.11% |
| OATP2B1 inhibitior | - | 0.8420 | 84.20% |
| OATP1B1 inhibitior | + | 0.8970 | 89.70% |
| OATP1B3 inhibitior | + | 0.9336 | 93.36% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.6666 | 66.66% |
| P-glycoprotein inhibitior | - | 0.9109 | 91.09% |
| P-glycoprotein substrate | - | 0.6442 | 64.42% |
| CYP3A4 substrate | + | 0.5269 | 52.69% |
| CYP2C9 substrate | - | 0.7904 | 79.04% |
| CYP2D6 substrate | - | 0.8061 | 80.61% |
| CYP3A4 inhibition | - | 0.7251 | 72.51% |
| CYP2C9 inhibition | - | 0.7243 | 72.43% |
| CYP2C19 inhibition | - | 0.6298 | 62.98% |
| CYP2D6 inhibition | - | 0.8508 | 85.08% |
| CYP1A2 inhibition | - | 0.7074 | 70.74% |
| CYP2C8 inhibition | - | 0.5703 | 57.03% |
| CYP inhibitory promiscuity | + | 0.8386 | 83.86% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7900 | 79.00% |
| Carcinogenicity (trinary) | Non-required | 0.5641 | 56.41% |
| Eye corrosion | - | 0.9616 | 96.16% |
| Eye irritation | - | 0.6854 | 68.54% |
| Skin irritation | - | 0.7322 | 73.22% |
| Skin corrosion | - | 0.8942 | 89.42% |
| Ames mutagenesis | - | 0.6700 | 67.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.3664 | 36.64% |
| Micronuclear | - | 0.7900 | 79.00% |
| Hepatotoxicity | + | 0.5570 | 55.70% |
| skin sensitisation | + | 0.4739 | 47.39% |
| Respiratory toxicity | - | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.5222 | 52.22% |
| Mitochondrial toxicity | + | 0.6000 | 60.00% |
| Nephrotoxicity | - | 0.7298 | 72.98% |
| Acute Oral Toxicity (c) | III | 0.6053 | 60.53% |
| Estrogen receptor binding | - | 0.7280 | 72.80% |
| Androgen receptor binding | + | 0.5284 | 52.84% |
| Thyroid receptor binding | + | 0.5263 | 52.63% |
| Glucocorticoid receptor binding | - | 0.7499 | 74.99% |
| Aromatase binding | - | 0.7031 | 70.31% |
| PPAR gamma | - | 0.8044 | 80.44% |
| Honey bee toxicity | - | 0.9092 | 90.92% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | + | 0.6200 | 62.00% |
| Fish aquatic toxicity | + | 1.0000 | 100.00% |
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 |
|---|---|---|---|---|
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 97.59% | 97.25% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.74% | 96.09% |
| CHEMBL2581 | P07339 | Cathepsin D | 91.64% | 98.95% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 90.09% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 89.30% | 95.93% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 89.22% | 90.17% |
| CHEMBL4026 | P40763 | Signal transducer and activator of transcription 3 | 87.71% | 82.69% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 86.82% | 91.11% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 84.56% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 84.00% | 95.89% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.46% | 100.00% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 83.40% | 89.63% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 81.95% | 97.79% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 102058632 |
| LOTUS | LTS0215563 |
| wikiData | Q104996274 |