5,6-dihydro-4H-pyrimido[4,5-g]indolizin-1-one
| Internal ID | fb90a654-1d86-4908-8218-210a6bbef76d |
| Taxonomy | Organoheterocyclic compounds > Pyridopyrimidines |
| IUPAC Name | 5,6-dihydro-4H-pyrimido[4,5-g]indolizin-1-one |
| SMILES (Canonical) | C1CN2C=CC=C2C3=C1NC=NC3=O |
| SMILES (Isomeric) | C1CN2C=CC=C2C3=C1NC=NC3=O |
| InChI | InChI=1S/C10H9N3O/c14-10-9-7(11-6-12-10)3-5-13-4-1-2-8(9)13/h1-2,4,6H,3,5H2,(H,11,12,14) |
| InChI Key | AGKYMAODIKREIE-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C10H9N3O |
| Molecular Weight | 187.20 g/mol |
| Exact Mass | 187.074561919 g/mol |
| Topological Polar Surface Area (TPSA) | 46.40 Ų |
| XlogP | -0.30 |
| Atomic LogP (AlogP) | 0.79 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 0 |
| There are no found synonyms. |
![2D Structure of 5,6-dihydro-4H-pyrimido[4,5-g]indolizin-1-one](https://plantaedb.com/storage/docs/compounds/2023/11/56-dihydro-4h-pyrimido45-gindolizin-1-one.jpg "2D Structure of 5,6-dihydro-4H-pyrimido[4,5-g]indolizin-1-one")
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9975 | 99.75% |
| Caco-2 | + | 0.6694 | 66.94% |
| Blood Brain Barrier | + | 0.9000 | 90.00% |
| Human oral bioavailability | + | 0.6714 | 67.14% |
| Subcellular localzation | Mitochondria | 0.7580 | 75.80% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9674 | 96.74% |
| OATP1B3 inhibitior | + | 0.9455 | 94.55% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | + | 0.5112 | 51.12% |
| BSEP inhibitior | - | 0.8784 | 87.84% |
| P-glycoprotein inhibitior | - | 0.9788 | 97.88% |
| P-glycoprotein substrate | - | 0.8569 | 85.69% |
| CYP3A4 substrate | - | 0.5496 | 54.96% |
| CYP2C9 substrate | - | 0.5670 | 56.70% |
| CYP2D6 substrate | - | 0.8718 | 87.18% |
| CYP3A4 inhibition | + | 0.5334 | 53.34% |
| CYP2C9 inhibition | - | 0.9243 | 92.43% |
| CYP2C19 inhibition | - | 0.8560 | 85.60% |
| CYP2D6 inhibition | - | 0.7479 | 74.79% |
| CYP1A2 inhibition | + | 0.8976 | 89.76% |
| CYP2C8 inhibition | - | 0.8934 | 89.34% |
| CYP inhibitory promiscuity | + | 0.6928 | 69.28% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.9600 | 96.00% |
| Carcinogenicity (trinary) | Non-required | 0.6632 | 66.32% |
| Eye corrosion | - | 0.9860 | 98.60% |
| Eye irritation | - | 0.8958 | 89.58% |
| Skin irritation | - | 0.8299 | 82.99% |
| Skin corrosion | - | 0.9617 | 96.17% |
| Ames mutagenesis | - | 0.5600 | 56.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7220 | 72.20% |
| Micronuclear | + | 0.7700 | 77.00% |
| Hepatotoxicity | + | 0.8552 | 85.52% |
| skin sensitisation | - | 0.9135 | 91.35% |
| Respiratory toxicity | + | 0.9000 | 90.00% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | + | 0.8500 | 85.00% |
| Nephrotoxicity | - | 0.5565 | 55.65% |
| Acute Oral Toxicity (c) | II | 0.5952 | 59.52% |
| Estrogen receptor binding | - | 0.5757 | 57.57% |
| Androgen receptor binding | + | 0.5997 | 59.97% |
| Thyroid receptor binding | + | 0.5435 | 54.35% |
| Glucocorticoid receptor binding | - | 0.6508 | 65.08% |
| Aromatase binding | + | 0.6648 | 66.48% |
| PPAR gamma | - | 0.6773 | 67.73% |
| Honey bee toxicity | - | 0.9338 | 93.38% |
| Biodegradation | - | 0.6750 | 67.50% |
| Crustacea aquatic toxicity | - | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.7791 | 77.91% |
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 |
|---|---|---|---|---|
| CHEMBL5697 | Q9GZT9 | Egl nine homolog 1 | 96.69% | 93.40% |
| CHEMBL4040 | P28482 | MAP kinase ERK2 | 95.77% | 83.82% |
| CHEMBL2581 | P07339 | Cathepsin D | 94.65% | 98.95% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 93.12% | 95.56% |
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 90.99% | 99.23% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 90.56% | 94.45% |
| CHEMBL3192 | Q9BY41 | Histone deacetylase 8 | 88.84% | 93.99% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 88.75% | 96.09% |
| CHEMBL2635 | P51452 | Dual specificity protein phosphatase 3 | 87.78% | 94.00% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 85.82% | 81.11% |
| CHEMBL2535 | P11166 | Glucose transporter | 85.74% | 98.75% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 85.02% | 86.33% |
| CHEMBL3310 | Q96DB2 | Histone deacetylase 11 | 84.55% | 88.56% |
| CHEMBL228 | P31645 | Serotonin transporter | 83.87% | 95.51% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 82.88% | 98.59% |
| CHEMBL2094121 | P14867 | GABA-A receptor; alpha-1/beta-3/gamma-2 | 80.84% | 95.50% |
| CHEMBL1938212 | Q9UPP1 | Histone lysine demethylase PHF8 | 80.37% | 98.33% |
| CHEMBL2095226 | P05556 | Integrin alpha-5/beta-1 | 80.07% | 96.39% |
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 | 118722357 |
| LOTUS | LTS0088421 |
| wikiData | Q77569897 |