(1R,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
| Internal ID | 5f7b9e07-fcaf-4d2c-b8f2-c6e9d1b7a2b4 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1R,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine |
| SMILES (Canonical) | CCCCC1C(CC2CCC3=C2C1=NC(=N3)N)C |
| SMILES (Isomeric) | CCCC[C@@H]1[C@H](C[C@H]2CCC3=C2C1=NC(=N3)N)C |
| InChI | InChI=1S/C15H23N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h9-11H,3-8H2,1-2H3,(H2,16,17,18)/t9-,10+,11+/m0/s1 |
| InChI Key | IECGAEWATGHTLG-HBNTYKKESA-N |
| Popularity | 1 reference in papers |
| Molecular Formula | C15H23N3 |
| Molecular Weight | 245.36 g/mol |
| Exact Mass | 245.189197746 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 3.50 |
| Atomic LogP (AlogP) | 3.40 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/1r9r10s-9-butyl-10-methyl-57-diazatricyclo6310412dodeca-41257-trien-6-amine.jpg "2D Structure of (1R,9R,10S)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9964 | 99.64% |
| Caco-2 | + | 0.8333 | 83.33% |
| Blood Brain Barrier | + | 0.8750 | 87.50% |
| Human oral bioavailability | + | 0.6571 | 65.71% |
| Subcellular localzation | Lysosomes | 0.4141 | 41.41% |
| OATP2B1 inhibitior | - | 0.8489 | 84.89% |
| OATP1B1 inhibitior | + | 0.9495 | 94.95% |
| OATP1B3 inhibitior | + | 0.9472 | 94.72% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.6000 | 60.00% |
| BSEP inhibitior | - | 0.6904 | 69.04% |
| P-glycoprotein inhibitior | - | 0.8859 | 88.59% |
| P-glycoprotein substrate | + | 0.6075 | 60.75% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8297 | 82.97% |
| CYP2D6 substrate | - | 0.8305 | 83.05% |
| CYP3A4 inhibition | - | 0.8849 | 88.49% |
| CYP2C9 inhibition | - | 0.7826 | 78.26% |
| CYP2C19 inhibition | - | 0.7478 | 74.78% |
| CYP2D6 inhibition | - | 0.6465 | 64.65% |
| CYP1A2 inhibition | + | 0.5838 | 58.38% |
| CYP2C8 inhibition | + | 0.5344 | 53.44% |
| CYP inhibitory promiscuity | + | 0.6289 | 62.89% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8400 | 84.00% |
| Carcinogenicity (trinary) | Non-required | 0.5930 | 59.30% |
| Eye corrosion | - | 0.9861 | 98.61% |
| Eye irritation | - | 0.7782 | 77.82% |
| Skin irritation | - | 0.7352 | 73.52% |
| Skin corrosion | - | 0.9166 | 91.66% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.5242 | 52.42% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5074 | 50.74% |
| skin sensitisation | - | 0.8033 | 80.33% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8375 | 83.75% |
| Nephrotoxicity | + | 0.4560 | 45.60% |
| Acute Oral Toxicity (c) | II | 0.6358 | 63.58% |
| Estrogen receptor binding | - | 0.6509 | 65.09% |
| Androgen receptor binding | + | 0.6233 | 62.33% |
| Thyroid receptor binding | + | 0.5557 | 55.57% |
| Glucocorticoid receptor binding | + | 0.5403 | 54.03% |
| Aromatase binding | - | 0.6979 | 69.79% |
| PPAR gamma | - | 0.6565 | 65.65% |
| Honey bee toxicity | - | 0.9539 | 95.39% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.7100 | 71.00% |
| Fish aquatic toxicity | + | 0.9631 | 96.31% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 96.54% | 96.09% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 95.67% | 89.63% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 94.40% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.88% | 97.09% |
| CHEMBL3759 | Q9H3N8 | Histamine H4 receptor | 87.94% | 93.81% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 87.46% | 97.25% |
| CHEMBL2581 | P07339 | Cathepsin D | 85.00% | 98.95% |
| CHEMBL240 | Q12809 | HERG | 84.46% | 89.76% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.14% | 92.94% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 84.04% | 95.50% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.47% | 100.00% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.53% | 99.17% |
| CHEMBL1795139 | Q8IU80 | Transmembrane protease serine 6 | 81.99% | 98.33% |
| CHEMBL335 | P18031 | Protein-tyrosine phosphatase 1B | 81.84% | 95.17% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 81.76% | 97.23% |
| CHEMBL2140 | P48775 | Tryptophan 2,3-dioxygenase | 81.24% | 98.46% |
| CHEMBL2001 | Q9H244 | Purinergic receptor P2Y12 | 80.72% | 96.00% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.49% | 95.00% |
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 | 11402326 |
| LOTUS | LTS0161930 |
| wikiData | Q105111695 |