[(7S)-7,8-dihydro-5H-pyrano[3,4-b]pyrazin-7-yl]methanol
| Internal ID | 16df94f7-e0b4-4a67-b1f1-01e7bcabf871 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrazines |
| IUPAC Name | [(7S)-7,8-dihydro-5H-pyrano[3,4-b]pyrazin-7-yl]methanol |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C8H10N2O2/c11-4-6-3-7-8(5-12-6)10-2-1-9-7/h1-2,6,11H,3-5H2/t6-/m0/s1 |
| InChI Key | KLPFICILCWJTPT-LURJTMIESA-N |
| Popularity | 2 references in papers |
| Molecular Formula | C8H10N2O2 |
| Molecular Weight | 166.18 g/mol |
| Exact Mass | 166.074227566 g/mol |
| Topological Polar Surface Area (TPSA) | 55.20 Ų |
| XlogP | -1.10 |
| Atomic LogP (AlogP) | -0.09 |
| H-Bond Acceptor | 4 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
![2D Structure of [(7S)-7,8-dihydro-5H-pyrano[3,4-b]pyrazin-7-yl]methanol](https://plantaedb.com/storage/docs/compounds/2023/11/7s-78-dihydro-5h-pyrano34-bpyrazin-7-ylmethanol.jpg "2D Structure of [(7S)-7,8-dihydro-5H-pyrano[3,4-b]pyrazin-7-yl]methanol")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9868 | 98.68% |
| Caco-2 | - | 0.6478 | 64.78% |
| Blood Brain Barrier | + | 0.7750 | 77.50% |
| Human oral bioavailability | + | 0.6429 | 64.29% |
| Subcellular localzation | Mitochondria | 0.6558 | 65.58% |
| OATP2B1 inhibitior | - | 0.8574 | 85.74% |
| OATP1B1 inhibitior | + | 0.9625 | 96.25% |
| OATP1B3 inhibitior | + | 0.9476 | 94.76% |
| MATE1 inhibitior | - | 0.9800 | 98.00% |
| OCT2 inhibitior | - | 0.5750 | 57.50% |
| BSEP inhibitior | - | 0.9213 | 92.13% |
| P-glycoprotein inhibitior | - | 0.9925 | 99.25% |
| P-glycoprotein substrate | - | 0.8339 | 83.39% |
| CYP3A4 substrate | - | 0.7048 | 70.48% |
| CYP2C9 substrate | - | 0.8030 | 80.30% |
| CYP2D6 substrate | + | 0.3510 | 35.10% |
| CYP3A4 inhibition | - | 0.9352 | 93.52% |
| CYP2C9 inhibition | - | 0.7600 | 76.00% |
| CYP2C19 inhibition | - | 0.5395 | 53.95% |
| CYP2D6 inhibition | - | 0.7981 | 79.81% |
| CYP1A2 inhibition | + | 0.5216 | 52.16% |
| CYP2C8 inhibition | - | 0.8236 | 82.36% |
| CYP inhibitory promiscuity | - | 0.7786 | 77.86% |
| UGT catelyzed | + | 0.7000 | 70.00% |
| Carcinogenicity (binary) | - | 0.8900 | 89.00% |
| Carcinogenicity (trinary) | Non-required | 0.7035 | 70.35% |
| Eye corrosion | - | 0.9833 | 98.33% |
| Eye irritation | + | 0.6717 | 67.17% |
| Skin irritation | - | 0.6712 | 67.12% |
| Skin corrosion | - | 0.8966 | 89.66% |
| Ames mutagenesis | + | 0.6146 | 61.46% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4490 | 44.90% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.5682 | 56.82% |
| skin sensitisation | - | 0.8242 | 82.42% |
| Respiratory toxicity | + | 0.6444 | 64.44% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | + | 0.6250 | 62.50% |
| Nephrotoxicity | - | 0.6604 | 66.04% |
| Acute Oral Toxicity (c) | III | 0.7140 | 71.40% |
| Estrogen receptor binding | - | 0.8612 | 86.12% |
| Androgen receptor binding | - | 0.6521 | 65.21% |
| Thyroid receptor binding | - | 0.7746 | 77.46% |
| Glucocorticoid receptor binding | - | 0.8210 | 82.10% |
| Aromatase binding | - | 0.8524 | 85.24% |
| PPAR gamma | - | 0.6544 | 65.44% |
| Honey bee toxicity | - | 0.9333 | 93.33% |
| Biodegradation | - | 0.5250 | 52.50% |
| Crustacea aquatic toxicity | - | 0.6400 | 64.00% |
| Fish aquatic toxicity | - | 0.9745 | 97.45% |
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 | 89.16% | 96.09% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 89.06% | 91.11% |
| CHEMBL3137262 | O60341 | LSD1/CoREST complex | 85.13% | 97.09% |
| CHEMBL2243 | O00519 | Anandamide amidohydrolase | 83.39% | 97.53% |
| CHEMBL2563 | Q9UQL6 | Histone deacetylase 5 | 82.68% | 89.67% |
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 | 11977025 |
| LOTUS | LTS0038294 |
| wikiData | Q105142745 |