| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibuprofen derivatives | 2546 | 40828-46-4 |
| Dose | Unit | Route |
|---|---|---|
| 0.40 | g | O |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 65.86 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 92 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.04 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.76 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.01 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 2.10 hours | Lombardo F, Berellini G, Obach RS |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Dec. 23, 1988 | FDA | ALCON |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AE07 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Propionic acid derivatives |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D016861 | Cyclooxygenase Inhibitors |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018689 | Sensory System Agents |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory agent |
| CHEBI has role | CHEBI:35544 | cyclooxygenase inhibitors |
| CHEBI has role | CHEBI:35842 | anti-rheumatic drugs |
| CHEBI has role | CHEBI:49110 | peripheral nervous system drugs |
| CHEBI has role | CHEBI:88188 | allergenic drug |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Herpes simplex dendritic keratitis | contraindication | 29943008 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.19 | acidic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin G/H synthase 2 | Enzyme | INHIBITOR | IC50 | 5.06 | WOMBAT-PK | CHEMBL | |||
| Prostaglandin G/H synthase 1 | Enzyme | INHIBITOR | IC50 | 5.96 | WOMBAT-PK | CHEMBL | |||
| Cytochrome P450 2C9 | Enzyme | Ki | 4.35 | WOMBAT-PK |
| ID | Source |
|---|---|
| 4018481 | VUID |
| N0000146803 | NUI |
| D00452 | KEGG_DRUG |
| 4018481 | VANDF |
| C0038878 | UMLSCUI |
| CHEBI:9362 | CHEBI |
| CHEMBL253765 | ChEMBL_ID |
| CHEMBL253766 | ChEMBL_ID |
| CHEMBL956 | ChEMBL_ID |
| DB00870 | DRUGBANK_ID |
| D013496 | MESH_DESCRIPTOR_UI |
| 5359 | PUBCHEM_CID |
| 7298 | IUPHAR_LIGAND_ID |
| 3586 | INN_ID |
| 988GU2F9PE | UNII |
| 10255 | RXNORM |
| 5537 | MMSL |
| 002393 | NDDF |
| 108849007 | SNOMEDCT_US |
| 398627003 | SNOMEDCT_US |
None