Pyrimidine
| Internal ID | 15e1cd49-0f36-4f7f-9144-9bd9b273ed69 |
| Taxonomy | Organoheterocyclic compounds > Diazines > Pyrimidines and pyrimidine derivatives |
| IUPAC Name | pyrimidine |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C4H4N2/c1-2-5-4-6-3-1/h1-4H |
| InChI Key | CZPWVGJYEJSRLH-UHFFFAOYSA-N |
| Popularity | 37,701 references in papers |
| Molecular Formula | C4H4N2 |
| Molecular Weight | 80.09 g/mol |
| Exact Mass | 80.037448136 g/mol |
| Topological Polar Surface Area (TPSA) | 25.80 Ų |
| XlogP | -0.40 |
| Atomic LogP (AlogP) | 0.48 |
| H-Bond Acceptor | 2 |
| H-Bond Donor | 0 |
| Rotatable Bonds | 0 |
| 289-95-2 |
| 1,3-Diazine |
| Metadiazine |
| m-Diazine |
| 1,3-Diazabenzene |
| Miazine |
| Pyrimidine base |
| pyrimidin |
| 1,3-Diazin |
| CHEBI:16898 |
| There are more than 10 synonyms. If you wish to see them all click here. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9852 | 98.52% |
| Caco-2 | + | 0.7795 | 77.95% |
| Blood Brain Barrier | + | 1.0000 | 100.00% |
| Human oral bioavailability | + | 0.8857 | 88.57% |
| Subcellular localzation | Mitochondria | 0.7182 | 71.82% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9807 | 98.07% |
| OATP1B3 inhibitior | + | 0.9609 | 96.09% |
| MATE1 inhibitior | - | 1.0000 | 100.00% |
| OCT2 inhibitior | - | 0.9750 | 97.50% |
| BSEP inhibitior | - | 0.9061 | 90.61% |
| P-glycoprotein inhibitior | - | 0.9890 | 98.90% |
| P-glycoprotein substrate | - | 0.9939 | 99.39% |
| CYP3A4 substrate | - | 0.8440 | 84.40% |
| CYP2C9 substrate | - | 0.8019 | 80.19% |
| CYP2D6 substrate | - | 0.7743 | 77.43% |
| CYP3A4 inhibition | - | 0.7148 | 71.48% |
| CYP2C9 inhibition | - | 0.9355 | 93.55% |
| CYP2C19 inhibition | - | 0.9645 | 96.45% |
| CYP2D6 inhibition | - | 0.9685 | 96.85% |
| CYP1A2 inhibition | - | 0.5322 | 53.22% |
| CYP2C8 inhibition | - | 0.9621 | 96.21% |
| CYP inhibitory promiscuity | - | 0.7643 | 76.43% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8100 | 81.00% |
| Carcinogenicity (trinary) | Non-required | 0.5136 | 51.36% |
| Eye corrosion | + | 0.6515 | 65.15% |
| Eye irritation | + | 0.9963 | 99.63% |
| Skin irritation | + | 0.9048 | 90.48% |
| Skin corrosion | + | 0.8872 | 88.72% |
| Ames mutagenesis | - | 0.7000 | 70.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.7532 | 75.32% |
| Micronuclear | - | 0.5300 | 53.00% |
| Hepatotoxicity | + | 0.9000 | 90.00% |
| skin sensitisation | + | 0.6879 | 68.79% |
| Respiratory toxicity | - | 0.8667 | 86.67% |
| Reproductive toxicity | + | 0.8778 | 87.78% |
| Mitochondrial toxicity | - | 0.6750 | 67.50% |
| Nephrotoxicity | + | 0.6258 | 62.58% |
| Acute Oral Toxicity (c) | III | 0.5154 | 51.54% |
| Estrogen receptor binding | - | 0.9172 | 91.72% |
| Androgen receptor binding | - | 0.8082 | 80.82% |
| Thyroid receptor binding | - | 0.8228 | 82.28% |
| Glucocorticoid receptor binding | - | 0.8646 | 86.46% |
| Aromatase binding | - | 0.8741 | 87.41% |
| PPAR gamma | - | 0.8981 | 89.81% |
| Honey bee toxicity | - | 0.8979 | 89.79% |
| Biodegradation | + | 0.6000 | 60.00% |
| Crustacea aquatic toxicity | + | 0.5600 | 56.00% |
| Fish aquatic toxicity | - | 0.9028 | 90.28% |
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 |
|---|---|---|---|---|
| No predicted targets yet! | ||||
Below are displayed all the plants proven (via scientific papers) to contain this
compound!
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| There are no matching plants. |
| PubChem | 9260 |
| LOTUS | LTS0089124 |
| wikiData | Q207722 |