(1S,9R,10R)-9-hex-2-enyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine
| Internal ID | 66a01c39-739f-4233-a76c-0f9c1e888109 |
| Taxonomy | Organoheterocyclic compounds > Diazanaphthalenes > Benzodiazines > Quinazolines |
| IUPAC Name | (1S,9R,10R)-9-hex-2-enyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C17H25N3/c1-3-4-5-6-7-13-11(2)10-12-8-9-14-15(12)16(13)20-17(18)19-14/h5-6,11-13H,3-4,7-10H2,1-2H3,(H2,18,19,20)/t11-,12+,13-/m1/s1 |
| InChI Key | AWFWPFGDVJWGBN-FRRDWIJNSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C17H25N3 |
| Molecular Weight | 271.40 g/mol |
| Exact Mass | 271.204847810 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 3.80 |
| Atomic LogP (AlogP) | 3.96 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 4 |
| There are no found synonyms. |
![2D Structure of (1S,9R,10R)-9-hex-2-enyl-10-methyl-5,7-diazatricyclo[6.3.1.04,12]dodeca-4(12),5,7-trien-6-amine](https://plantaedb.com/storage/docs/compounds/2023/11/1s9r10r-9-hex-2-enyl-10-methyl-57-diazatricyclo6310412dodeca-41257-trien-6-amine.jpg "2D Structure of (1S,9R,10R)-9-hex-2-enyl-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 | + | 0.9967 | 99.67% |
| Caco-2 | + | 0.7856 | 78.56% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Plasma membrane | 0.3955 | 39.55% |
| OATP2B1 inhibitior | - | 0.8535 | 85.35% |
| OATP1B1 inhibitior | + | 0.9304 | 93.04% |
| OATP1B3 inhibitior | + | 0.9457 | 94.57% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.6250 | 62.50% |
| BSEP inhibitior | - | 0.4715 | 47.15% |
| P-glycoprotein inhibitior | - | 0.8622 | 86.22% |
| P-glycoprotein substrate | - | 0.5132 | 51.32% |
| CYP3A4 substrate | + | 0.5136 | 51.36% |
| CYP2C9 substrate | - | 0.8241 | 82.41% |
| CYP2D6 substrate | - | 0.8371 | 83.71% |
| CYP3A4 inhibition | - | 0.9016 | 90.16% |
| CYP2C9 inhibition | - | 0.7246 | 72.46% |
| CYP2C19 inhibition | - | 0.6988 | 69.88% |
| CYP2D6 inhibition | - | 0.6482 | 64.82% |
| CYP1A2 inhibition | + | 0.6349 | 63.49% |
| CYP2C8 inhibition | - | 0.5628 | 56.28% |
| CYP inhibitory promiscuity | + | 0.7414 | 74.14% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8500 | 85.00% |
| Carcinogenicity (trinary) | Non-required | 0.5826 | 58.26% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.9879 | 98.79% |
| Skin irritation | - | 0.7347 | 73.47% |
| Skin corrosion | - | 0.9175 | 91.75% |
| Ames mutagenesis | - | 0.6137 | 61.37% |
| Human Ether-a-go-go-Related Gene inhibition | + | 0.7552 | 75.52% |
| Micronuclear | + | 0.5900 | 59.00% |
| Hepatotoxicity | - | 0.5750 | 57.50% |
| skin sensitisation | - | 0.7907 | 79.07% |
| Respiratory toxicity | + | 0.7000 | 70.00% |
| Reproductive toxicity | + | 0.8111 | 81.11% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.6282 | 62.82% |
| Acute Oral Toxicity (c) | II | 0.5712 | 57.12% |
| Estrogen receptor binding | - | 0.5516 | 55.16% |
| Androgen receptor binding | + | 0.5568 | 55.68% |
| Thyroid receptor binding | + | 0.6470 | 64.70% |
| Glucocorticoid receptor binding | + | 0.6041 | 60.41% |
| Aromatase binding | - | 0.6387 | 63.87% |
| PPAR gamma | + | 0.5793 | 57.93% |
| Honey bee toxicity | - | 0.9032 | 90.32% |
| Biodegradation | - | 0.9250 | 92.50% |
| Crustacea aquatic toxicity | + | 0.7300 | 73.00% |
| Fish aquatic toxicity | + | 0.9836 | 98.36% |
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 |
|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor | 95.03% | 95.93% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 93.16% | 97.09% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 92.70% | 96.09% |
| CHEMBL253 | P34972 | Cannabinoid CB2 receptor | 90.95% | 97.25% |
| CHEMBL241 | Q14432 | Phosphodiesterase 3A | 84.70% | 92.94% |
| CHEMBL3759 | Q9H3N8 | Histamine H4 receptor | 83.95% | 93.81% |
| CHEMBL3060 | Q9Y345 | Glycine transporter 2 | 82.63% | 99.17% |
| CHEMBL4685 | P14902 | Indoleamine 2,3-dioxygenase | 80.74% | 96.38% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 80.02% | 86.33% |
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 | 162845714 |
| LOTUS | LTS0207717 |
| wikiData | Q104920022 |