(1R,4S,8S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,9-dien-6-amine
| Internal ID | 7ac9b375-4eab-471a-a747-adbff5b932e4 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1R,4S,8S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,9-dien-6-amine |
| SMILES (Canonical) | CCCCC1=C(CC2CCC3C2C1N=C(N3)N)C |
| SMILES (Isomeric) | CCCCC1=C(C[C@H]2CC[C@H]3[C@@H]2[C@@H]1N=C(N3)N)C |
| InChI | InChI=1S/C15H25N3/c1-3-4-5-11-9(2)8-10-6-7-12-13(10)14(11)18-15(16)17-12/h10,12-14H,3-8H2,1-2H3,(H3,16,17,18)/t10-,12+,13-,14-/m1/s1 |
| InChI Key | OJHZDBGRMGYWJG-YXCITZCRSA-N |
| Popularity | 3 references in papers |
| Molecular Formula | C15H25N3 |
| Molecular Weight | 247.38 g/mol |
| Exact Mass | 247.204847810 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 2.00 |
| Atomic LogP (AlogP) | 2.58 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
![2D Structure of (1R,4S,8S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,9-dien-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/1r4s8s12r-9-butyl-10-methyl-57-diazatricyclo6310412dodeca-69-dien-6-amine.jpg "2D Structure of (1R,4S,8S,12R)-9-butyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-6,9-dien-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9903 | 99.03% |
| Caco-2 | + | 0.8446 | 84.46% |
| Blood Brain Barrier | + | 0.6250 | 62.50% |
| Human oral bioavailability | + | 0.6000 | 60.00% |
| Subcellular localzation | Lysosomes | 0.5319 | 53.19% |
| OATP2B1 inhibitior | - | 0.8472 | 84.72% |
| OATP1B1 inhibitior | + | 0.9093 | 90.93% |
| OATP1B3 inhibitior | + | 0.9424 | 94.24% |
| MATE1 inhibitior | - | 0.6600 | 66.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7457 | 74.57% |
| P-glycoprotein inhibitior | - | 0.8807 | 88.07% |
| P-glycoprotein substrate | + | 0.8154 | 81.54% |
| CYP3A4 substrate | - | 0.5000 | 50.00% |
| CYP2C9 substrate | - | 0.8153 | 81.53% |
| CYP2D6 substrate | - | 0.7135 | 71.35% |
| CYP3A4 inhibition | - | 0.8983 | 89.83% |
| CYP2C9 inhibition | - | 0.7562 | 75.62% |
| CYP2C19 inhibition | - | 0.7023 | 70.23% |
| CYP2D6 inhibition | - | 0.6645 | 66.45% |
| CYP1A2 inhibition | - | 0.6806 | 68.06% |
| CYP2C8 inhibition | + | 0.5121 | 51.21% |
| CYP inhibitory promiscuity | - | 0.6413 | 64.13% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8800 | 88.00% |
| Carcinogenicity (trinary) | Non-required | 0.6195 | 61.95% |
| Eye corrosion | - | 0.9652 | 96.52% |
| Eye irritation | - | 0.9894 | 98.94% |
| Skin irritation | - | 0.7266 | 72.66% |
| Skin corrosion | - | 0.8391 | 83.91% |
| Ames mutagenesis | - | 0.6370 | 63.70% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.6749 | 67.49% |
| Micronuclear | + | 0.5400 | 54.00% |
| Hepatotoxicity | - | 0.6699 | 66.99% |
| skin sensitisation | - | 0.7813 | 78.13% |
| Respiratory toxicity | + | 0.6222 | 62.22% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.8875 | 88.75% |
| Nephrotoxicity | - | 0.5669 | 56.69% |
| Acute Oral Toxicity (c) | III | 0.5147 | 51.47% |
| Estrogen receptor binding | - | 0.6850 | 68.50% |
| Androgen receptor binding | + | 0.5284 | 52.84% |
| Thyroid receptor binding | + | 0.6229 | 62.29% |
| Glucocorticoid receptor binding | - | 0.5864 | 58.64% |
| Aromatase binding | - | 0.6562 | 65.62% |
| PPAR gamma | - | 0.5699 | 56.99% |
| Honey bee toxicity | - | 0.9571 | 95.71% |
| Biodegradation | - | 0.6250 | 62.50% |
| Crustacea aquatic toxicity | + | 0.6400 | 64.00% |
| Fish aquatic toxicity | + | 0.9743 | 97.43% |
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 | 97.27% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 95.38% | 97.25% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 92.63% | 97.09% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 92.21% | 95.93% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 92.17% | 97.79% |
| CHEMBL2581 | P07339 | Cathepsin D | 90.62% | 98.95% |
| CHEMBL4803 | P29474 | Nitric-oxide synthase, endothelial | 90.11% | 86.00% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 89.62% | 98.59% |
| CHEMBL1937 | Q92769 | Histone deacetylase 2 | 89.56% | 94.75% |
| CHEMBL4005 | P42336 | PI3-kinase p110-alpha subunit | 89.18% | 97.47% |
| CHEMBL215 | P09917 | Arachidonate 5-lipoxygenase | 86.63% | 92.68% |
| CHEMBL5103 | Q969S8 | Histone deacetylase 10 | 85.68% | 90.08% |
| CHEMBL3155 | P34969 | Serotonin 7 (5-HT7) receptor | 84.15% | 90.71% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 83.55% | 100.00% |
| CHEMBL3359 | P21462 | Formyl peptide receptor 1 | 82.71% | 93.56% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 82.59% | 97.23% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 81.41% | 95.50% |
| CHEMBL4105838 | Q96GG9 | DCN1-like protein 1 | 80.80% | 95.00% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 80.58% | 95.58% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 11593975 |
| LOTUS | LTS0013171 |
| wikiData | Q105193104 |