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| Stem definition | Drug id | CAS RN |
|---|---|---|
| N-methylated xanthine derivatives | 1015 | 41078-02-8 |
| Molecule | Description |
|---|---|
|
Synonyms:
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|
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| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Hosey CM, Chan R, Benet LZ |
| BA (Bioavailability) | 88 % | |
| Vd (Volume of distribution) | 0.63 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 4 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.55 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 1.80 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 5.68 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 |
None
None
None
None
None
| Source | Code | Description |
|---|---|---|
| MeSH PA | D001993 | Bronchodilator Agents |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018927 | Anti-Asthmatic Agents |
| MeSH PA | D019141 | Respiratory System Agents |
| MeSH PA | D058914 | Purinergic Antagonists |
| MeSH PA | D058915 | Purinergic P1 Receptor Antagonists |
| MeSH PA | D058917 | Adenosine A2 Receptor Antagonists |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35523 | bronchodilator agent |
| CHEBI has role | CHEBI:38070 | anti-arrhythmia drug |
| CHEBI has role | CHEBI:49167 | anti-asthmatic drug |
None
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 7.61 | acidic |
| pKa2 | 8.27 | acidic |
| pKa3 | 2.65 | Basic |
None
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Adenosine receptor A2a | GPCR | Ki | 4.49 | CHEMBL | |||||
| Adenosine receptor A1 | GPCR | Ki | 4.38 | CHEMBL | |||||
| Adenosine receptor A2b | GPCR | Ki | 5.33 | CHEMBL | |||||
| Adenosine receptor A3 | GPCR | Ki | 4.03 | CHEMBL | |||||
| cAMP-specific 3',5'-cyclic phosphodiesterase 4B | Enzyme | WOMBAT-PK | |||||||
| Adenosine receptor A1 | GPCR | Ki | 4.49 | CHEMBL | |||||
| Adenosine receptor A2a | GPCR | Ki | 4.49 | CHEMBL | |||||
| Adenosine receptor A3 | GPCR | Ki | 4.19 | CHEMBL | |||||
| Adenosine receptor A1 | GPCR | Ki | 4.22 | CHEMBL | |||||
| Adenosine A2a receptor | GPCR | Ki | 4.04 | CHEMBL |
| ID | Source |
|---|---|
| D04006 | KEGG_DRUG |
| C0059372 | UMLSCUI |
| CHEBI:126237 | CHEBI |
| CHEMBL279898 | ChEMBL_ID |
| DB00824 | DRUGBANK_ID |
| 1676 | PUBCHEM_CID |
| C034347 | MESH_SUPPLEMENTAL_RECORD_UI |
| 4878 | INN_ID |
| DT7DT5E518 | UNII |
| A1BD3 | PDB_CHEM_ID |
| DT7DT5E518 | INXIGHT DRUGS |
None