3-Amino-1-(2-aminoimidazoyl)-prop-1-ene
| Internal ID | ffc4dceb-e057-4ec6-bd46-0c0c1291ac9e |
| Taxonomy | Organoheterocyclic compounds > Azoles > Imidazoles |
| IUPAC Name | 4-amino-1-(2-aminoimidazol-2-yl)but-2-en-1-one |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H10N4O/c8-3-1-2-6(12)7(9)10-4-5-11-7/h1-2,4-5H,3,8-9H2 |
| InChI Key | BZDQLRLTFOMTLI-UHFFFAOYSA-N |
| Popularity | 5 references in papers |
| Molecular Formula | C7H10N4O |
| Molecular Weight | 166.18 g/mol |
| Exact Mass | 166.08546096 g/mol |
| Topological Polar Surface Area (TPSA) | 93.80 Ų |
| XlogP | -2.30 |
| Atomic LogP (AlogP) | -1.16 |
| H-Bond Acceptor | 5 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9917 | 99.17% |
| Caco-2 | + | 0.6522 | 65.22% |
| Blood Brain Barrier | + | 0.5500 | 55.00% |
| Human oral bioavailability | + | 0.6857 | 68.57% |
| Subcellular localzation | Lysosomes | 0.4155 | 41.55% |
| OATP2B1 inhibitior | - | 0.8627 | 86.27% |
| OATP1B1 inhibitior | + | 0.9428 | 94.28% |
| OATP1B3 inhibitior | + | 0.9452 | 94.52% |
| MATE1 inhibitior | - | 0.8600 | 86.00% |
| OCT2 inhibitior | - | 0.8500 | 85.00% |
| BSEP inhibitior | - | 0.9562 | 95.62% |
| P-glycoprotein inhibitior | - | 0.9803 | 98.03% |
| P-glycoprotein substrate | - | 0.9492 | 94.92% |
| CYP3A4 substrate | - | 0.6802 | 68.02% |
| CYP2C9 substrate | + | 0.5921 | 59.21% |
| CYP2D6 substrate | - | 0.8138 | 81.38% |
| CYP3A4 inhibition | - | 0.9918 | 99.18% |
| CYP2C9 inhibition | - | 0.8821 | 88.21% |
| CYP2C19 inhibition | - | 0.8676 | 86.76% |
| CYP2D6 inhibition | - | 0.8807 | 88.07% |
| CYP1A2 inhibition | - | 0.7227 | 72.27% |
| CYP2C8 inhibition | - | 0.9416 | 94.16% |
| CYP inhibitory promiscuity | - | 0.9346 | 93.46% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7600 | 76.00% |
| Carcinogenicity (trinary) | Non-required | 0.4699 | 46.99% |
| Eye corrosion | - | 0.9386 | 93.86% |
| Eye irritation | + | 0.8238 | 82.38% |
| Skin irritation | - | 0.6693 | 66.93% |
| Skin corrosion | - | 0.7491 | 74.91% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8382 | 83.82% |
| Micronuclear | + | 0.6500 | 65.00% |
| Hepatotoxicity | + | 0.6250 | 62.50% |
| skin sensitisation | - | 0.8198 | 81.98% |
| Respiratory toxicity | + | 0.6556 | 65.56% |
| Reproductive toxicity | + | 0.7000 | 70.00% |
| Mitochondrial toxicity | + | 0.7625 | 76.25% |
| Nephrotoxicity | - | 0.7325 | 73.25% |
| Acute Oral Toxicity (c) | III | 0.4881 | 48.81% |
| Estrogen receptor binding | - | 0.8684 | 86.84% |
| Androgen receptor binding | - | 0.7203 | 72.03% |
| Thyroid receptor binding | - | 0.7529 | 75.29% |
| Glucocorticoid receptor binding | - | 0.7117 | 71.17% |
| Aromatase binding | - | 0.5092 | 50.92% |
| PPAR gamma | - | 0.7143 | 71.43% |
| Honey bee toxicity | - | 0.8598 | 85.98% |
| Biodegradation | - | 0.7750 | 77.50% |
| Crustacea aquatic toxicity | - | 0.6600 | 66.00% |
| Fish aquatic toxicity | - | 0.9789 | 97.89% |
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 | 93.45% | 96.09% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.19% | 90.24% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 87.72% | 91.11% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 85.32% | 94.45% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 85.01% | 89.34% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 81.11% | 90.17% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 90770768 |
| LOTUS | LTS0202623 |
| wikiData | Q104950398 |