9-Hexyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine
| Internal ID | 545402ae-cd43-4157-8489-bbba6aa48ff4 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes |
| IUPAC Name | 9-hexyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H31N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h11-16H,3-10H2,1-2H3,(H3,18,19,20) |
| InChI Key | WLAJCPMJVVKJFQ-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H31N3 |
| Molecular Weight | 277.40 g/mol |
| Exact Mass | 277.251798002 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 4.20 |
| Atomic LogP (AlogP) | 3.29 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-Hexyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/9-hexyl-10-methyl-57-diazatricyclo6310412dodec-6-en-6-amine.jpg "2D Structure of 9-Hexyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9906 | 99.06% |
| Caco-2 | + | 0.7390 | 73.90% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.6084 | 60.84% |
| OATP2B1 inhibitior | - | 0.8517 | 85.17% |
| OATP1B1 inhibitior | + | 0.9095 | 90.95% |
| OATP1B3 inhibitior | + | 0.9441 | 94.41% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | + | 0.5250 | 52.50% |
| BSEP inhibitior | - | 0.8174 | 81.74% |
| P-glycoprotein inhibitior | - | 0.8876 | 88.76% |
| P-glycoprotein substrate | + | 0.7146 | 71.46% |
| CYP3A4 substrate | + | 0.5198 | 51.98% |
| CYP2C9 substrate | - | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.6866 | 68.66% |
| CYP3A4 inhibition | - | 0.9376 | 93.76% |
| CYP2C9 inhibition | - | 0.8685 | 86.85% |
| CYP2C19 inhibition | - | 0.7787 | 77.87% |
| CYP2D6 inhibition | - | 0.5862 | 58.62% |
| CYP1A2 inhibition | - | 0.8138 | 81.38% |
| CYP2C8 inhibition | + | 0.5074 | 50.74% |
| CYP inhibitory promiscuity | - | 0.8711 | 87.11% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6368 | 63.68% |
| Eye corrosion | - | 0.9510 | 95.10% |
| Eye irritation | - | 0.9584 | 95.84% |
| Skin irritation | - | 0.7233 | 72.33% |
| Skin corrosion | - | 0.7910 | 79.10% |
| Ames mutagenesis | - | 0.7491 | 74.91% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6612 | 66.12% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | - | 0.5272 | 52.72% |
| skin sensitisation | - | 0.8004 | 80.04% |
| Respiratory toxicity | + | 0.5667 | 56.67% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | - | 0.6532 | 65.32% |
| Acute Oral Toxicity (c) | III | 0.4922 | 49.22% |
| Estrogen receptor binding | + | 0.7538 | 75.38% |
| Androgen receptor binding | + | 0.5630 | 56.30% |
| Thyroid receptor binding | + | 0.6717 | 67.17% |
| Glucocorticoid receptor binding | - | 0.5488 | 54.88% |
| Aromatase binding | + | 0.5213 | 52.13% |
| PPAR gamma | - | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.9406 | 94.06% |
| Biodegradation | - | 0.7000 | 70.00% |
| Crustacea aquatic toxicity | + | 0.8661 | 86.61% |
| Fish aquatic toxicity | + | 0.9217 | 92.17% |
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 | 97.50% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.72% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 96.55% | 97.25% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 93.12% | 94.55% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.73% | 92.86% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 89.83% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 87.32% | 100.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 87.20% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 87.18% | 97.79% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 86.81% | 90.24% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 86.72% | 95.93% |
| CHEMBL228 | P31645 | Serotonin transporter | 85.12% | 95.51% |
| CHEMBL4769 | O95749 | Geranylgeranyl pyrophosphate synthetase | 84.29% | 92.08% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 83.99% | 95.58% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 81.82% | 91.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 81.40% | 92.94% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 81.34% | 100.00% |
| CHEMBL5043 | Q6P179 | Endoplasmic reticulum aminopeptidase 2 | 80.19% | 91.81% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 80.02% | 86.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73204170 |
| LOTUS | LTS0139679 |
| wikiData | Q105307847 |