4-N,4-N,9,13-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine
| Internal ID | dd38230b-3b9e-4138-b683-ba3a33ab654e |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Tertiary amines > Tertiary alkylarylamines > Dialkylarylamines |
| IUPAC Name | 4-N,4-N,9,13-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C13H16N6/c1-7-5-6-8-10(17-13(15-8)18(2)3)11-9(7)16-12(14)19(11)4/h5-6H,1-4H3,(H2,14,16) |
| InChI Key | YIJAFHDUNSPRKJ-UHFFFAOYSA-N |
| Popularity | 4 references in papers |
| Molecular Formula | C13H16N6 |
| Molecular Weight | 256.31 g/mol |
| Exact Mass | 256.14364454 g/mol |
| Topological Polar Surface Area (TPSA) | 72.90 Ų |
| XlogP | 0.90 |
| Atomic LogP (AlogP) | 1.42 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of 4-N,4-N,9,13-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine](https://plantaedb.com/storage/docs/compounds/2023/11/85b840e0-86bb-11ee-b390-99484fb545d8.jpg "2D Structure of 4-N,4-N,9,13-tetramethyl-3,5,11,13-tetrazatricyclo[8.3.0.02,6]trideca-1,3,5,7,9,11-hexaene-4,12-diamine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9911 | 99.11% |
| Caco-2 | + | 0.6063 | 60.63% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.8000 | 80.00% |
| Subcellular localzation | Lysosomes | 0.7616 | 76.16% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9612 | 96.12% |
| OATP1B3 inhibitior | + | 0.9453 | 94.53% |
| MATE1 inhibitior | - | 0.9400 | 94.00% |
| OCT2 inhibitior | - | 0.7250 | 72.50% |
| BSEP inhibitior | - | 0.6326 | 63.26% |
| P-glycoprotein inhibitior | - | 0.8891 | 88.91% |
| P-glycoprotein substrate | - | 0.6229 | 62.29% |
| CYP3A4 substrate | - | 0.5162 | 51.62% |
| CYP2C9 substrate | - | 1.0000 | 100.00% |
| CYP2D6 substrate | - | 0.8991 | 89.91% |
| CYP3A4 inhibition | - | 0.6942 | 69.42% |
| CYP2C9 inhibition | - | 0.8423 | 84.23% |
| CYP2C19 inhibition | - | 0.7203 | 72.03% |
| CYP2D6 inhibition | - | 0.7568 | 75.68% |
| CYP1A2 inhibition | + | 0.7771 | 77.71% |
| CYP2C8 inhibition | - | 0.8716 | 87.16% |
| CYP inhibitory promiscuity | - | 0.6446 | 64.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Danger | 0.5660 | 56.60% |
| Eye corrosion | - | 0.9817 | 98.17% |
| Eye irritation | - | 0.8968 | 89.68% |
| Skin irritation | - | 0.6374 | 63.74% |
| Skin corrosion | - | 0.8623 | 86.23% |
| Ames mutagenesis | + | 0.7700 | 77.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4673 | 46.73% |
| Micronuclear | + | 0.9200 | 92.00% |
| Hepatotoxicity | - | 0.5760 | 57.60% |
| skin sensitisation | - | 0.8602 | 86.02% |
| Respiratory toxicity | + | 0.6778 | 67.78% |
| Reproductive toxicity | + | 0.5889 | 58.89% |
| Mitochondrial toxicity | + | 0.7875 | 78.75% |
| Nephrotoxicity | - | 0.7717 | 77.17% |
| Acute Oral Toxicity (c) | III | 0.4947 | 49.47% |
| Estrogen receptor binding | + | 0.7256 | 72.56% |
| Androgen receptor binding | + | 0.5623 | 56.23% |
| Thyroid receptor binding | + | 0.7079 | 70.79% |
| Glucocorticoid receptor binding | + | 0.8814 | 88.14% |
| Aromatase binding | + | 0.8847 | 88.47% |
| PPAR gamma | - | 0.5289 | 52.89% |
| Honey bee toxicity | - | 0.9564 | 95.64% |
| Biodegradation | - | 0.8500 | 85.00% |
| Crustacea aquatic toxicity | + | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.5864 | 58.64% |
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 |
|---|---|---|---|---|
| CHEMBL251 | P29274 | Adenosine A2a receptor | 95.84% | 94.40% |
| CHEMBL2107 | P61073 | C-X-C chemokine receptor type 4 | 93.39% | 93.10% |
| CHEMBL5409 | Q8TDU6 | G-protein coupled bile acid receptor 1 | 92.98% | 93.65% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 89.18% | 86.00% |
| CHEMBL2581 | P07339 | Cathepsin D | 88.32% | 98.95% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 88.07% | 94.00% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 87.63% | 96.09% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 86.97% | 86.33% |
| CHEMBL2335 | P42785 | Lysosomal Pro-X carboxypeptidase | 86.60% | 100.00% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.34% | 94.42% |
| CHEMBL2916 | O14746 | Telomerase reverse transcriptase | 83.10% | 90.00% |
| CHEMBL1075094 | Q16236 | Nuclear factor erythroid 2-related factor 2 | 82.88% | 96.00% |
| CHEMBL2378 | P30307 | Dual specificity phosphatase Cdc25C | 81.98% | 96.67% |
| CHEMBL3902 | P09211 | Glutathione S-transferase Pi | 81.38% | 93.81% |
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 | 23424726 |
| LOTUS | LTS0273602 |
| wikiData | Q105348865 |