9-Butyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8(12)-dien-6-amine
| Internal ID | 790b1709-5fe8-428e-92a2-126568c4d582 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Hydropyrimidines |
| IUPAC Name | 9-butyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8(12)-dien-6-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H29N3/c1-3-5-7-13-11(6-4-2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h11-14H,3-10H2,1-2H3,(H3,18,19,20) |
| InChI Key | ZWVLHGHBOJTLQM-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H29N3 |
| Molecular Weight | 275.40 g/mol |
| Exact Mass | 275.236147938 g/mol |
| Topological Polar Surface Area (TPSA) | 50.40 Ų |
| XlogP | 3.40 |
| Atomic LogP (AlogP) | 3.56 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 5 |
| There are no found synonyms. |
![2D Structure of 9-Butyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8(12)-dien-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/9-butyl-10-propyl-57-diazatricyclo6310412dodeca-5812-dien-6-amine.jpg "2D Structure of 9-Butyl-10-propyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-5,8(12)-dien-6-amine")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9872 | 98.72% |
| Caco-2 | + | 0.7957 | 79.57% |
| Blood Brain Barrier | + | 0.5750 | 57.50% |
| Human oral bioavailability | + | 0.5286 | 52.86% |
| Subcellular localzation | Lysosomes | 0.4770 | 47.70% |
| OATP2B1 inhibitior | - | 0.8513 | 85.13% |
| OATP1B1 inhibitior | + | 0.9179 | 91.79% |
| OATP1B3 inhibitior | + | 0.9418 | 94.18% |
| MATE1 inhibitior | - | 0.6400 | 64.00% |
| OCT2 inhibitior | - | 0.5500 | 55.00% |
| BSEP inhibitior | - | 0.7586 | 75.86% |
| P-glycoprotein inhibitior | - | 0.8295 | 82.95% |
| P-glycoprotein substrate | + | 0.6946 | 69.46% |
| CYP3A4 substrate | + | 0.5259 | 52.59% |
| CYP2C9 substrate | - | 0.6406 | 64.06% |
| CYP2D6 substrate | - | 0.6866 | 68.66% |
| CYP3A4 inhibition | - | 0.8919 | 89.19% |
| CYP2C9 inhibition | - | 0.7016 | 70.16% |
| CYP2C19 inhibition | - | 0.6916 | 69.16% |
| CYP2D6 inhibition | - | 0.7188 | 71.88% |
| CYP1A2 inhibition | - | 0.6336 | 63.36% |
| CYP2C8 inhibition | + | 0.4874 | 48.74% |
| CYP inhibitory promiscuity | + | 0.5323 | 53.23% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.6022 | 60.22% |
| Eye corrosion | - | 0.9690 | 96.90% |
| Eye irritation | - | 0.9805 | 98.05% |
| Skin irritation | - | 0.7371 | 73.71% |
| Skin corrosion | - | 0.8655 | 86.55% |
| Ames mutagenesis | - | 0.6800 | 68.00% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7317 | 73.17% |
| Micronuclear | + | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5375 | 53.75% |
| skin sensitisation | - | 0.7779 | 77.79% |
| Respiratory toxicity | + | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7444 | 74.44% |
| Mitochondrial toxicity | + | 0.8750 | 87.50% |
| Nephrotoxicity | + | 0.5694 | 56.94% |
| Acute Oral Toxicity (c) | III | 0.5086 | 50.86% |
| Estrogen receptor binding | + | 0.5809 | 58.09% |
| Androgen receptor binding | + | 0.7502 | 75.02% |
| Thyroid receptor binding | + | 0.7226 | 72.26% |
| Glucocorticoid receptor binding | + | 0.6111 | 61.11% |
| Aromatase binding | - | 0.6793 | 67.93% |
| PPAR gamma | - | 0.5789 | 57.89% |
| Honey bee toxicity | - | 0.9389 | 93.89% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | + | 0.6448 | 64.48% |
| Fish aquatic toxicity | + | 0.9823 | 98.23% |
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 |
|---|---|---|---|---|
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 97.40% | 96.09% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 97.25% | 97.09% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 94.63% | 90.17% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 93.33% | 97.25% |
| CHEMBL226 | P30542 | Adenosine A1 receptor | 93.30% | 95.93% |
| CHEMBL4187 | Q99250 | Sodium channel protein type II alpha subunit | 91.51% | 95.50% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 91.18% | 94.45% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 87.29% | 96.38% |
| CHEMBL1907589 | P17787 | Neuronal acetylcholine receptor; alpha4/beta2 | 87.06% | 94.55% |
| CHEMBL2274 | Q9H228 | Sphingosine 1-phosphate receptor Edg-8 | 86.54% | 100.00% |
| CHEMBL5608 | Q16288 | NT-3 growth factor receptor | 83.90% | 95.89% |
| CHEMBL4462 | Q8IXJ6 | NAD-dependent deacetylase sirtuin 2 | 82.66% | 90.24% |
| CHEMBL1994 | P08235 | Mineralocorticoid receptor | 82.11% | 100.00% |
| CHEMBL2955 | O95136 | Sphingosine 1-phosphate receptor Edg-5 | 81.98% | 92.86% |
| CHEMBL299 | P17252 | Protein kinase C alpha | 81.89% | 98.03% |
| CHEMBL6136 | O60341 | Lysine-specific histone demethylase 1 | 81.48% | 95.58% |
| CHEMBL2781 | P19634 | Sodium/hydrogen exchanger 1 | 81.16% | 90.24% |
| CHEMBL2996 | Q05655 | Protein kinase C delta | 80.91% | 97.79% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 80.66% | 91.11% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 73237826 |
| LOTUS | LTS0267233 |
| wikiData | Q105385257 |