3-Methyl-azacyclohexadecane
| Internal ID | bc474ce8-95e9-430d-b001-eb52275fb37e |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Secondary amines > Dialkylamines |
| IUPAC Name | 3-methyl-azacyclohexadecane |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H33N/c1-16-13-11-9-7-5-3-2-4-6-8-10-12-14-17-15-16/h16-17H,2-15H2,1H3 |
| InChI Key | BOCVLEJSICULOK-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C16H33N |
| Molecular Weight | 239.44 g/mol |
| Exact Mass | 239.261300057 g/mol |
| Topological Polar Surface Area (TPSA) | 12.00 Ų |
| XlogP | 6.30 |
| Atomic LogP (AlogP) | 4.91 |
| H-Bond Acceptor | 1 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9825 | 98.25% |
| Caco-2 | + | 0.7771 | 77.71% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.7286 | 72.86% |
| Subcellular localzation | Lysosomes | 0.9728 | 97.28% |
| OATP2B1 inhibitior | - | 0.8510 | 85.10% |
| OATP1B1 inhibitior | + | 0.9599 | 95.99% |
| OATP1B3 inhibitior | + | 0.9442 | 94.42% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | + | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.7685 | 76.85% |
| P-glycoprotein inhibitior | - | 0.9253 | 92.53% |
| P-glycoprotein substrate | - | 0.9286 | 92.86% |
| CYP3A4 substrate | - | 0.6803 | 68.03% |
| CYP2C9 substrate | - | 0.8281 | 82.81% |
| CYP2D6 substrate | + | 0.4793 | 47.93% |
| CYP3A4 inhibition | - | 0.9750 | 97.50% |
| CYP2C9 inhibition | - | 0.9647 | 96.47% |
| CYP2C19 inhibition | - | 0.9494 | 94.94% |
| CYP2D6 inhibition | - | 0.8789 | 87.89% |
| CYP1A2 inhibition | - | 0.8484 | 84.84% |
| CYP2C8 inhibition | - | 0.9795 | 97.95% |
| CYP inhibitory promiscuity | - | 0.9913 | 99.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8200 | 82.00% |
| Carcinogenicity (trinary) | Non-required | 0.6761 | 67.61% |
| Eye corrosion | + | 0.9952 | 99.52% |
| Eye irritation | + | 0.7720 | 77.20% |
| Skin irritation | + | 0.8695 | 86.95% |
| Skin corrosion | + | 0.9785 | 97.85% |
| Ames mutagenesis | - | 0.8700 | 87.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5939 | 59.39% |
| Micronuclear | - | 0.9400 | 94.00% |
| Hepatotoxicity | + | 0.5500 | 55.00% |
| skin sensitisation | - | 0.5646 | 56.46% |
| Respiratory toxicity | - | 0.5778 | 57.78% |
| Reproductive toxicity | - | 0.9111 | 91.11% |
| Mitochondrial toxicity | - | 0.5375 | 53.75% |
| Nephrotoxicity | - | 0.6862 | 68.62% |
| Acute Oral Toxicity (c) | III | 0.4241 | 42.41% |
| Estrogen receptor binding | - | 0.8303 | 83.03% |
| Androgen receptor binding | - | 0.9397 | 93.97% |
| Thyroid receptor binding | - | 0.5130 | 51.30% |
| Glucocorticoid receptor binding | - | 0.8737 | 87.37% |
| Aromatase binding | - | 0.7055 | 70.55% |
| PPAR gamma | - | 0.7828 | 78.28% |
| Honey bee toxicity | - | 0.9561 | 95.61% |
| Biodegradation | + | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.6100 | 61.00% |
| Fish aquatic toxicity | - | 0.6202 | 62.02% |
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 |
|---|---|---|---|---|
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 96.07% | 97.09% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 94.06% | 94.55% |
| CHEMBL228 | P31645 | Serotonin transporter | 90.15% | 95.51% |
| CHEMBL3012 | Q13946 | Phosphodiesterase 7A | 88.50% | 99.29% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 87.72% | 90.71% |
| CHEMBL1907601 | P11802 | Cyclin-dependent kinase 4/cyclin D1 | 87.70% | 98.99% |
| CHEMBL5203 | P33316 | dUTP pyrophosphatase | 87.41% | 99.18% |
| CHEMBL237 | P41145 | Kappa opioid receptor | 86.92% | 98.10% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 86.54% | 97.25% |
| CHEMBL4979 | P13866 | Sodium/glucose cotransporter 1 | 83.65% | 98.24% |
| CHEMBL1907605 | P24864 | Cyclin-dependent kinase 2/cyclin E1 | 82.98% | 92.88% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 82.20% | 95.58% |
| CHEMBL222 | P23975 | Norepinephrine transporter | 82.19% | 96.06% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 82.10% | 92.94% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 81.96% | 95.89% |
| CHEMBL3746 | P80365 | 11-beta-hydroxysteroid dehydrogenase 2 | 81.08% | 94.78% |
| CHEMBL325 | Q13547 | Histone deacetylase 1 | 80.50% | 95.92% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
To see more specific details click the taxa you are interested in.
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| There are no matching plants. |
| PubChem | 75113837 |
| LOTUS | LTS0018739 |
| wikiData | Q104939169 |