4,6-Diphenylpyrimidin-2-amine
| Internal ID | 5c9edff4-d1e1-4315-9606-7ee608328a8b |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives > Phenylpyrimidines |
| IUPAC Name | 4,6-diphenylpyrimidin-2-amine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C16H13N3/c17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-11H,(H2,17,18,19) |
| InChI Key | KZUCBEYDRUCBCS-UHFFFAOYSA-N |
| Popularity | 34 references in papers |
| Molecular Formula | C16H13N3 |
| Molecular Weight | 247.29 g/mol |
| Exact Mass | 247.110947427 g/mol |
| Topological Polar Surface Area (TPSA) | 51.80 Ų |
| XlogP | 3.20 |
| Atomic LogP (AlogP) | 3.39 |
| H-Bond Acceptor | 3 |
| H-Bond Donor | 1 |
| Rotatable Bonds | 2 |
| 40230-24-8 |
| 2-Amino-4,6-diphenylpyrimidine |
| 4,6-Diphenyl-2-pyrimidinamine |
| 4,6-diphenyl-2- Pyrimidinamine |
| 2-Pyrimidinamine, 4,6-diphenyl- |
| CD4YQ121L6 |
| CHEMBL261185 |
| MFCD00234910 |
| 4,6-DIPHENYLPYRIMIDIN-2(1H)-IMINE |
| Cambridge id 5109412 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9910 | 99.10% |
| Caco-2 | + | 0.7548 | 75.48% |
| Blood Brain Barrier | + | 0.6750 | 67.50% |
| Human oral bioavailability | + | 0.7714 | 77.14% |
| Subcellular localzation | Mitochondria | 0.5626 | 56.26% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9818 | 98.18% |
| OATP1B3 inhibitior | + | 0.9521 | 95.21% |
| MATE1 inhibitior | - | 0.9000 | 90.00% |
| OCT2 inhibitior | - | 0.5000 | 50.00% |
| BSEP inhibitior | + | 0.6956 | 69.56% |
| P-glycoprotein inhibitior | - | 0.8618 | 86.18% |
| P-glycoprotein substrate | - | 0.9627 | 96.27% |
| CYP3A4 substrate | - | 0.8117 | 81.17% |
| CYP2C9 substrate | - | 0.8000 | 80.00% |
| CYP2D6 substrate | - | 0.8422 | 84.22% |
| CYP3A4 inhibition | - | 0.8982 | 89.82% |
| CYP2C9 inhibition | - | 0.9403 | 94.03% |
| CYP2C19 inhibition | - | 0.7267 | 72.67% |
| CYP2D6 inhibition | - | 0.9380 | 93.80% |
| CYP1A2 inhibition | - | 0.5566 | 55.66% |
| CYP2C8 inhibition | - | 0.6014 | 60.14% |
| CYP inhibitory promiscuity | - | 0.5292 | 52.92% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.7700 | 77.00% |
| Carcinogenicity (trinary) | Non-required | 0.6365 | 63.65% |
| Eye corrosion | - | 0.9953 | 99.53% |
| Eye irritation | + | 0.7442 | 74.42% |
| Skin irritation | + | 0.4934 | 49.34% |
| Skin corrosion | - | 0.9603 | 96.03% |
| Ames mutagenesis | + | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.4741 | 47.41% |
| Micronuclear | - | 0.5100 | 51.00% |
| Hepatotoxicity | + | 0.8750 | 87.50% |
| skin sensitisation | - | 0.9062 | 90.62% |
| Respiratory toxicity | - | 0.6667 | 66.67% |
| Reproductive toxicity | + | 0.7333 | 73.33% |
| Mitochondrial toxicity | - | 0.5250 | 52.50% |
| Nephrotoxicity | + | 0.5866 | 58.66% |
| Acute Oral Toxicity (c) | III | 0.6912 | 69.12% |
| Estrogen receptor binding | + | 0.9260 | 92.60% |
| Androgen receptor binding | + | 0.8170 | 81.70% |
| Thyroid receptor binding | + | 0.8477 | 84.77% |
| Glucocorticoid receptor binding | + | 0.7084 | 70.84% |
| Aromatase binding | + | 0.9712 | 97.12% |
| PPAR gamma | + | 0.8246 | 82.46% |
| Honey bee toxicity | - | 0.9428 | 94.28% |
| Biodegradation | - | 0.9500 | 95.00% |
| Crustacea aquatic toxicity | + | 0.8200 | 82.00% |
| Fish aquatic toxicity | - | 0.6703 | 67.03% |
Proven Targets:
| CHEMBL ID | UniProt ID | Name | Min activity | Assay type | Source |
|---|---|---|---|---|---|
| CHEMBL226 | P30542 | Adenosine A1 receptor |
17.7 nM |
Ki |
via Super-PRED
|
| CHEMBL251 | P29274 | Adenosine A2a receptor |
405 nM |
Ki |
via Super-PRED
|
Predicted Targets (via Super-PRED):
| CHEMBL ID | UniProt ID | Name | Probability | Model accuracy |
|---|---|---|---|---|
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 96.58% | 90.17% |
| CHEMBL1293249 | Q13887 | Kruppel-like factor 5 | 93.28% | 86.33% |
| CHEMBL2035 | P08912 | Muscarinic acetylcholine receptor M5 | 87.49% | 94.62% |
| CHEMBL3959 | P16083 | Quinone reductase 2 | 86.74% | 89.49% |
| CHEMBL3091268 | Q92753 | Nuclear receptor ROR-beta | 85.22% | 95.50% |
| CHEMBL3891 | P07384 | Calpain 1 | 83.68% | 93.04% |
| CHEMBL3108638 | O15164 | Transcription intermediary factor 1-alpha | 82.92% | 95.56% |
| CHEMBL5619 | P27695 | DNA-(apurinic or apyrimidinic site) lyase | 81.75% | 91.11% |
| CHEMBL1287628 | Q9Y5S8 | NADPH oxidase 1 | 80.61% | 95.48% |
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 | 619024 |
| LOTUS | LTS0107066 |
| wikiData | Q82120872 |