BAY-o-6997
| Internal ID | f869c839-232d-49aa-a8ba-2e0b00e99d9e |
| Taxonomy | Organic nitrogen compounds > Organonitrogen compounds > Amines > Aralkylamines |
| IUPAC Name | 2-amino-3-(1H-imidazol-5-yl)propanal |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C6H9N3O/c7-5(3-10)1-6-2-8-4-9-6/h2-5H,1,7H2,(H,8,9) |
| InChI Key | VYOIELONWKIZJS-UHFFFAOYSA-N |
| Popularity | 142 references in papers |
| Molecular Formula | C6H9N3O |
| Molecular Weight | 139.16 g/mol |
| Exact Mass | 139.074561919 g/mol |
| Topological Polar Surface Area (TPSA) | 71.80 Ų |
| XlogP | -1.00 |
| Atomic LogP (AlogP) | -0.52 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 2 |
| Rotatable Bonds | 3 |
| SCHEMBL234364 |
| BAY-o-6997 |
| SCHEMBL12652228 |
| AKOS006352677 |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9956 | 99.56% |
| Caco-2 | + | 0.7443 | 74.43% |
| Blood Brain Barrier | + | 0.8500 | 85.00% |
| Human oral bioavailability | + | 0.7143 | 71.43% |
| Subcellular localzation | Lysosomes | 0.5228 | 52.28% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.8766 | 87.66% |
| OATP1B3 inhibitior | + | 0.9496 | 94.96% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.8250 | 82.50% |
| BSEP inhibitior | - | 0.9141 | 91.41% |
| P-glycoprotein inhibitior | - | 0.9910 | 99.10% |
| P-glycoprotein substrate | - | 0.8998 | 89.98% |
| CYP3A4 substrate | - | 0.7361 | 73.61% |
| CYP2C9 substrate | + | 0.6063 | 60.63% |
| CYP2D6 substrate | - | 0.7182 | 71.82% |
| CYP3A4 inhibition | - | 0.8082 | 80.82% |
| CYP2C9 inhibition | - | 0.9332 | 93.32% |
| CYP2C19 inhibition | - | 0.9275 | 92.75% |
| CYP2D6 inhibition | - | 0.9381 | 93.81% |
| CYP1A2 inhibition | - | 0.9039 | 90.39% |
| CYP2C8 inhibition | - | 0.7569 | 75.69% |
| CYP inhibitory promiscuity | - | 0.7685 | 76.85% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8600 | 86.00% |
| Carcinogenicity (trinary) | Non-required | 0.6108 | 61.08% |
| Eye corrosion | - | 0.9213 | 92.13% |
| Eye irritation | - | 0.8854 | 88.54% |
| Skin irritation | - | 0.6115 | 61.15% |
| Skin corrosion | - | 0.6627 | 66.27% |
| Ames mutagenesis | - | 0.6054 | 60.54% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.6527 | 65.27% |
| Micronuclear | + | 0.7600 | 76.00% |
| Hepatotoxicity | - | 0.5464 | 54.64% |
| skin sensitisation | - | 0.9163 | 91.63% |
| Respiratory toxicity | + | 0.8444 | 84.44% |
| Reproductive toxicity | + | 0.7778 | 77.78% |
| Mitochondrial toxicity | + | 0.5875 | 58.75% |
| Nephrotoxicity | - | 0.7397 | 73.97% |
| Acute Oral Toxicity (c) | III | 0.6418 | 64.18% |
| Estrogen receptor binding | - | 0.9306 | 93.06% |
| Androgen receptor binding | - | 0.8341 | 83.41% |
| Thyroid receptor binding | - | 0.8408 | 84.08% |
| Glucocorticoid receptor binding | - | 0.8963 | 89.63% |
| Aromatase binding | - | 0.6462 | 64.62% |
| PPAR gamma | - | 0.8858 | 88.58% |
| Honey bee toxicity | - | 0.8147 | 81.47% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.7300 | 73.00% |
| Fish aquatic toxicity | - | 0.9833 | 98.33% |
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 | 93.85% | 96.09% |
| CHEMBL3038469 | P24941 | CDK2/Cyclin A | 92.18% | 91.38% |
| CHEMBL230 | P35354 | Cyclooxygenase-2 | 91.25% | 89.63% |
| CHEMBL3830 | Q2M2I8 | Adaptor-associated kinase | 90.82% | 83.10% |
| CHEMBL3492 | P49721 | Proteasome Macropain subunit | 89.51% | 90.24% |
| CHEMBL1907594 | P30926 | Neuronal acetylcholine receptor; alpha3/beta4 | 88.98% | 97.23% |
| CHEMBL1293267 | Q9HC97 | G-protein coupled receptor 35 | 86.47% | 89.34% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 86.03% | 95.56% |
| CHEMBL255 | P29275 | Adenosine A2b receptor | 84.91% | 98.59% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 84.24% | 94.45% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 83.41% | 85.30% |
| CHEMBL1255126 | O15151 | Protein Mdm4 | 80.51% | 90.20% |
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| PubChem | 775 |
| LOTUS | LTS0028623 |
| wikiData | Q77384628 |