10-Ethyl-9-heptan-2-yl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine
| Internal ID | 4ce90abc-4cfa-4653-8ee4-0aa1293c2129 |
| Taxonomy | Organoheterocyclic compounds > Diazinanes |
| IUPAC Name | 10-ethyl-9-heptan-2-yl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine |
| SMILES (Canonical) | CCCCCC(C)C1C(CC2CCC3C2C1N=C(N3)N)CC |
| SMILES (Isomeric) | CCCCCC(C)C1C(CC2CCC3C2C1N=C(N3)N)CC |
| InChI | InChI=1S/C19H35N3/c1-4-6-7-8-12(3)16-13(5-2)11-14-9-10-15-17(14)18(16)22-19(20)21-15/h12-18H,4-11H2,1-3H3,(H3,20,21,22) |
| InChI Key | PQDSEBCMPXDKMF-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C19H35N3 |
| Molecular Weight | 305.50 g/mol |
| Exact Mass | 305.283098129 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 5.20 |
| Atomic LogP (AlogP) | 3.93 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 6 |
| There are no found synonyms. |
![2D Structure of 10-Ethyl-9-heptan-2-yl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/10-ethyl-9-heptan-2-yl-57-diazatricyclo6310412dodec-6-en-6-amine.jpg "2D Structure of 10-Ethyl-9-heptan-2-yl-5,7-diazatricyclo[6.3.1.04,12]dodec-6-en-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9902 | 99.02% |
| Caco-2 | + | 0.7030 | 70.30% |
| Blood Brain Barrier | + | 0.6500 | 65.00% |
| Human oral bioavailability | + | 0.5429 | 54.29% |
| Subcellular localzation | Lysosomes | 0.5993 | 59.93% |
| OATP2B1 inhibitior | - | 0.8518 | 85.18% |
| OATP1B1 inhibitior | + | 0.9200 | 92.00% |
| OATP1B3 inhibitior | + | 0.9436 | 94.36% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | + | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.6618 | 66.18% |
| P-glycoprotein inhibitior | - | 0.8615 | 86.15% |
| P-glycoprotein substrate | + | 0.7168 | 71.68% |
| CYP3A4 substrate | + | 0.5168 | 51.68% |
| CYP2C9 substrate | - | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.6866 | 68.66% |
| CYP3A4 inhibition | - | 0.9096 | 90.96% |
| CYP2C9 inhibition | - | 0.8409 | 84.09% |
| CYP2C19 inhibition | - | 0.7740 | 77.40% |
| CYP2D6 inhibition | - | 0.5608 | 56.08% |
| CYP1A2 inhibition | - | 0.8173 | 81.73% |
| CYP2C8 inhibition | - | 0.6429 | 64.29% |
| CYP inhibitory promiscuity | - | 0.8451 | 84.51% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8700 | 87.00% |
| Carcinogenicity (trinary) | Non-required | 0.6134 | 61.34% |
| Eye corrosion | - | 0.9517 | 95.17% |
| Eye irritation | - | 0.9285 | 92.85% |
| Skin irritation | - | 0.7237 | 72.37% |
| Skin corrosion | - | 0.7834 | 78.34% |
| Ames mutagenesis | - | 0.7078 | 70.78% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4280 | 42.80% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | - | 0.5025 | 50.25% |
| skin sensitisation | - | 0.7990 | 79.90% |
| Respiratory toxicity | + | 0.5778 | 57.78% |
| Reproductive toxicity | + | 0.6667 | 66.67% |
| Mitochondrial toxicity | + | 0.9125 | 91.25% |
| Nephrotoxicity | + | 0.5310 | 53.10% |
| Acute Oral Toxicity (c) | III | 0.4990 | 49.90% |
| Estrogen receptor binding | + | 0.7106 | 71.06% |
| Androgen receptor binding | + | 0.5603 | 56.03% |
| Thyroid receptor binding | + | 0.7107 | 71.07% |
| Glucocorticoid receptor binding | - | 0.5599 | 55.99% |
| Aromatase binding | - | 0.5198 | 51.98% |
| PPAR gamma | - | 0.5981 | 59.81% |
| Honey bee toxicity | - | 0.9368 | 93.68% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | + | 0.6301 | 63.01% |
| Fish aquatic toxicity | + | 0.9223 | 92.23% |
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 | 99.39% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.61% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.49% | 96.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.69% | 90.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 93.87% | 97.23% |
| CHEMBL2581 | P07339 | Cathepsin D | 93.14% | 98.95% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.74% | 97.79% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.28% | 94.45% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 91.76% | 92.86% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 91.55% | 94.55% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 91.29% | 95.58% |
| CHEMBL1978 | P11511 | Cytochrome P450 19A1 | 89.32% | 91.76% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 87.97% | 95.93% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 87.40% | 93.56% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.67% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 86.10% | 95.89% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 85.27% | 98.59% |
| CHEMBL2094135 | Q96BI3 | Gamma-secretase | 84.75% | 98.05% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 83.78% | 90.08% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 83.49% | 98.33% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 83.11% | 98.03% |
| CHEMBL228 | P31645 | Serotonin transporter | 82.71% | 95.51% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 82.39% | 95.50% |
| CHEMBL3892 | Q99500 | Sphingosine 1-phosphate receptor Edg-3 | 81.91% | 97.29% |
| CHEMBL4227 | P25090 | Lipoxin A4 receptor | 81.82% | 100.00% |
| CHEMBL3130 | O00329 | PI3-kinase p110-delta subunit | 81.44% | 96.47% |
| CHEMBL5845 | P23415 | Glycine receptor subunit alpha-1 | 80.72% | 90.71% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 80.70% | 100.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.11% | 95.00% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 73237825 |
| LOTUS | LTS0065970 |
| wikiData | Q105213190 |