5-N,2-dimethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,12-hexaene-5,12-diamine
| Internal ID | bc65fd8e-89a7-4aab-8f5e-464b49cbe37e |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles |
| IUPAC Name | 5-N,2-dimethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,12-hexaene-5,12-diamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C11H12N6/c1-5-8-6(14-10(12)16-8)3-4-7-9(5)17-11(13-2)15-7/h3-4H,1-2H3,(H3,12,14,16)(H,13,15,17) |
| InChI Key | OQRYMAQYVSTFPL-UHFFFAOYSA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C11H12N6 |
| Molecular Weight | 228.25 g/mol |
| Exact Mass | 228.11234441 g/mol |
| Topological Polar Surface Area (TPSA) | 92.50 Ų |
| XlogP | 1.20 |
| Atomic LogP (AlogP) | 1.39 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 3 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 5-N,2-dimethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,12-hexaene-5,12-diamine](https://plantaedb.com/storage/docs/compounds/2023/11/5-n2-dimethyl-461113-tetrazatricyclo830037trideca-110246812-hexaene-512-diamine.jpg "2D Structure of 5-N,2-dimethyl-4,6,11,13-tetrazatricyclo[8.3.0.03,7]trideca-1(10),2,4,6,8,12-hexaene-5,12-diamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.5103 | 51.03% |
| Blood Brain Barrier | - | 0.5250 | 52.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.5681 | 56.81% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9559 | 95.59% |
| OATP1B3 inhibitior | + | 0.9484 | 94.84% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.6500 | 65.00% |
| BSEP inhibitior | - | 0.7804 | 78.04% |
| P-glycoprotein inhibitior | - | 0.9672 | 96.72% |
| P-glycoprotein substrate | - | 0.6567 | 65.67% |
| CYP3A4 substrate | - | 0.5708 | 57.08% |
| CYP2C9 substrate | - | 0.8173 | 81.73% |
| CYP2D6 substrate | - | 0.8673 | 86.73% |
| CYP3A4 inhibition | - | 0.8992 | 89.92% |
| CYP2C9 inhibition | - | 0.9408 | 94.08% |
| CYP2C19 inhibition | - | 0.9041 | 90.41% |
| CYP2D6 inhibition | - | 0.9377 | 93.77% |
| CYP1A2 inhibition | + | 0.5198 | 51.98% |
| CYP2C8 inhibition | - | 0.6257 | 62.57% |
| CYP inhibitory promiscuity | - | 0.9279 | 92.79% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9000 | 90.00% |
| Carcinogenicity (trinary) | Danger | 0.4452 | 44.52% |
| Eye corrosion | - | 0.9856 | 98.56% |
| Eye irritation | - | 0.7325 | 73.25% |
| Skin irritation | - | 0.6724 | 67.24% |
| Skin corrosion | - | 0.8877 | 88.77% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6692 | 66.92% |
| Micronuclear | + | 0.9000 | 90.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8996 | 89.96% |
| Respiratory toxicity | + | 0.5222 | 52.22% |
| Reproductive toxicity | + | 0.7667 | 76.67% |
| Mitochondrial toxicity | + | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.6046 | 60.46% |
| Acute Oral Toxicity (c) | III | 0.7082 | 70.82% |
| Estrogen receptor binding | + | 0.7270 | 72.70% |
| Androgen receptor binding | + | 0.5785 | 57.85% |
| Thyroid receptor binding | + | 0.7084 | 70.84% |
| Glucocorticoid receptor binding | + | 0.8237 | 82.37% |
| Aromatase binding | + | 0.8070 | 80.70% |
| PPAR gamma | - | 0.5738 | 57.38% |
| Honey bee toxicity | - | 0.9355 | 93.55% |
| Biodegradation | - | 0.8250 | 82.50% |
| Crustacea aquatic toxicity | + | 0.5500 | 55.00% |
| Fish aquatic toxicity | - | 0.8385 | 83.85% |
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 |
|---|---|---|---|---|
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 96.92% | 85.30% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 94.85% | 83.82% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 92.78% | 94.45% |
| CHEMBL2828 | P48730 | Casein kinase I delta | 91.42% | 93.08% |
| CHEMBL308 | P06493 | Cyclin-dependent kinase 1 | 88.06% | 91.73% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 86.44% | 94.00% |
| CHEMBL4937 | P49674 | Casein kinase I epsilon | 85.50% | 92.71% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 85.25% | 93.65% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 84.51% | 95.48% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 83.73% | 98.59% |
| CHEMBL3759 | Q9H3N8 | Histamine H4 receptor | 82.33% | 93.81% |
| CHEMBL5979 | P05186 | Alkaline phosphatase, tissue-nonspecific isozyme | 81.96% | 85.40% |
| CHEMBL3401 | O75469 | Pregnane X receptor | 81.25% | 94.73% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.09% | 96.67% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 80.92% | 99.23% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 80.38% | 91.38% |
| CHEMBL1781 | P11387 | DNA topoisomerase I | 80.34% | 97.00% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 80.08% | 93.81% |
| CHEMBL5163 | Q9NY46 | Sodium channel protein type III alpha subunit | 80.02% | 96.90% |
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 | 162942551 |
| LOTUS | LTS0119485 |
| wikiData | Q105197181 |