2-amino-4,7-dioxo-1,8-dihydropteridine-6-carboxylic acid
| Internal ID | f2e5b61c-e481-4319-96f5-5dd0210d7ca5 |
| Taxonomy | Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives > Pterin carboxylates |
| IUPAC Name | 2-amino-4,7-dioxo-1,8-dihydropteridine-6-carboxylic acid |
| SMILES (Canonical) | |
| SMILES (Isomeric) | |
| InChI | InChI=1S/C7H5N5O4/c8-7-11-3-1(4(13)12-7)9-2(6(15)16)5(14)10-3/h(H,15,16)(H4,8,10,11,12,13,14) |
| InChI Key | WFICTSPBINOLJT-UHFFFAOYSA-N |
| Popularity | 0 references in papers |
| Molecular Formula | C7H5N5O4 |
| Molecular Weight | 223.15 g/mol |
| Exact Mass | 223.03415366 g/mol |
| Topological Polar Surface Area (TPSA) | 146.00 Ų |
| XlogP | -1.60 |
| Atomic LogP (AlogP) | -1.71 |
| H-Bond Acceptor | 6 |
| H-Bond Donor | 4 |
| Rotatable Bonds | 1 |
| There are no found synonyms. |
| Target | Value | Probability (raw) | Probability (%) |
|---|---|---|---|
| Human Intestinal Absorption | + | 0.9144 | 91.44% |
| Caco-2 | - | 0.8744 | 87.44% |
| Blood Brain Barrier | - | 0.5500 | 55.00% |
| Human oral bioavailability | - | 0.5286 | 52.86% |
| Subcellular localzation | Mitochondria | 0.4514 | 45.14% |
| OATP2B1 inhibitior | - | 1.0000 | 100.00% |
| OATP1B1 inhibitior | + | 0.9618 | 96.18% |
| OATP1B3 inhibitior | + | 0.9445 | 94.45% |
| MATE1 inhibitior | - | 0.9600 | 96.00% |
| OCT2 inhibitior | - | 0.9500 | 95.00% |
| BSEP inhibitior | - | 0.9533 | 95.33% |
| P-glycoprotein inhibitior | - | 0.9690 | 96.90% |
| P-glycoprotein substrate | - | 0.9263 | 92.63% |
| CYP3A4 substrate | - | 0.6940 | 69.40% |
| CYP2C9 substrate | - | 0.8037 | 80.37% |
| CYP2D6 substrate | - | 0.8995 | 89.95% |
| CYP3A4 inhibition | - | 0.9693 | 96.93% |
| CYP2C9 inhibition | - | 0.9712 | 97.12% |
| CYP2C19 inhibition | - | 0.9516 | 95.16% |
| CYP2D6 inhibition | - | 0.9412 | 94.12% |
| CYP1A2 inhibition | - | 0.7122 | 71.22% |
| CYP2C8 inhibition | - | 0.9709 | 97.09% |
| CYP inhibitory promiscuity | - | 0.9954 | 99.54% |
| UGT catelyzed | - | 0.0000 | 0.00% |
| Carcinogenicity (binary) | - | 0.8626 | 86.26% |
| Carcinogenicity (trinary) | Non-required | 0.7198 | 71.98% |
| Eye corrosion | - | 0.9918 | 99.18% |
| Eye irritation | + | 0.6187 | 61.87% |
| Skin irritation | - | 0.8141 | 81.41% |
| Skin corrosion | - | 0.9651 | 96.51% |
| Ames mutagenesis | - | 0.5700 | 57.00% |
| Human Ether-a-go-go-Related Gene inhibition | - | 0.8604 | 86.04% |
| Micronuclear | + | 0.8500 | 85.00% |
| Hepatotoxicity | + | 0.7801 | 78.01% |
| skin sensitisation | - | 0.9200 | 92.00% |
| Respiratory toxicity | - | 0.6000 | 60.00% |
| Reproductive toxicity | + | 0.7556 | 75.56% |
| Mitochondrial toxicity | - | 0.5125 | 51.25% |
| Nephrotoxicity | + | 0.6998 | 69.98% |
| Acute Oral Toxicity (c) | III | 0.5291 | 52.91% |
| Estrogen receptor binding | - | 0.7519 | 75.19% |
| Androgen receptor binding | - | 0.8174 | 81.74% |
| Thyroid receptor binding | - | 0.6707 | 67.07% |
| Glucocorticoid receptor binding | - | 0.7050 | 70.50% |
| Aromatase binding | + | 0.5804 | 58.04% |
| PPAR gamma | + | 0.5219 | 52.19% |
| Honey bee toxicity | - | 0.9372 | 93.72% |
| Biodegradation | - | 0.7250 | 72.50% |
| Crustacea aquatic toxicity | - | 0.8900 | 89.00% |
| Fish aquatic toxicity | - | 0.4656 | 46.56% |
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 |
|---|---|---|---|---|
| CHEMBL3038477 | P67870 | Casein kinase II alpha/beta | 93.52% | 99.23% |
| CHEMBL262 | P49841 | Glycogen synthase kinase-3 beta | 91.03% | 95.72% |
| CHEMBL2292 | Q13627 | Dual-specificity tyrosine-phosphorylation regulated kinase 1A | 90.20% | 93.24% |
| CHEMBL4203 | Q9HAZ1 | Dual specificity protein kinase CLK4 | 88.58% | 94.45% |
| CHEMBL4261 | Q16665 | Hypoxia-inducible factor 1 alpha | 85.96% | 85.14% |
| CHEMBL4224 | P49759 | Dual specificty protein kinase CLK1 | 85.54% | 85.30% |
| CHEMBL3864 | Q06124 | Protein-tyrosine phosphatase 2C | 84.71% | 94.42% |
| CHEMBL3251 | P19838 | Nuclear factor NF-kappa-B p105 subunit | 84.23% | 96.09% |
| CHEMBL4070 | P19784 | Casein kinase II alpha (prime) | 83.64% | 91.67% |
| CHEMBL1293277 | O15118 | Niemann-Pick C1 protein | 81.78% | 81.11% |
| CHEMBL1811 | P34995 | Prostanoid EP1 receptor | 80.24% | 95.71% |
| CHEMBL221 | P23219 | Cyclooxygenase-1 | 80.22% | 90.17% |
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