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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibuprofen derivatives | 1154 | 29679-58-1 |
| Dose | Unit | Route |
|---|---|---|
| 1.20 | g | O |
| Property | Value | Reference |
|---|---|---|
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 206.38 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 2 | Hosey CM, Chan R, Benet LZ |
| Vd (Volume of distribution) | 0.10 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 0.60 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.02 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 2.24 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.08 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BA (Bioavailability) | 85 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.625 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.358 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 118.577 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 8.831 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 1.020 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 3.090 | % | High | 1 |
| herg | hERG pIC50 | 4.060 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 11.776 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.304 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 1.300 | % | High | 1 |
| kinase-safety-class | ACVR2B,AURKA,AXL,BTK,CDK5,CDK9,EIF2AK3,ERBB2,GRK2,ITK,MAP2K6,MAPK7,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,TEK,TGFBR1 | 20 | |||
| kinase-selectivity-class | GRK2,PDK4 | 2 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.315 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 110.154 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 6.920 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.272 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 2.350 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 31.405 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 89.360 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 1.600 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 866.962 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| March 16, 1976 | FDA | XSPIRE |
None
None
None
None
| Source | Code | Description |
|---|---|---|
| ATC | M01AE04 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Propionic acid derivatives |
| FDA CS | M0001335 | Anti-Inflammatory Agents, Non-Steroidal |
| FDA MoA | N0000000160 | Cyclooxygenase Inhibitors |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D016861 | Cyclooxygenase Inhibitors |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35481 | non-narcotic analgesic |
| CHEBI has role | CHEBI:35493 | antipyretic |
| CHEBI has role | CHEBI:50629 | cyclooxygenase 2 inhibitor |
| CHEBI has role | CHEBI:50630 | cyclooxygenase 1 inhibitor |
| CHEBI has role | CHEBI:88188 | drug allergen |
| CHEBI has role | CHEBI:35842 | antirheumatic drug |
| FDA EPC | N0000175722 | Nonsteroidal Anti-inflammatory Drug |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Pain | indication | 22253000 | |
| Rheumatoid arthritis | indication | 69896004 | DOID:7148 |
| Osteoarthritis | indication | 396275006 | |
| Arthritis | off-label use | 3723001 | DOID:848 |
| Gout | off-label use | 90560007 | DOID:13189 |
| Vascular headache | off-label use | 128187005 | |
| Alcoholism | contraindication | 7200002 | |
| Myocardial infarction | contraindication | 22298006 | DOID:5844 |
| Hypertensive disorder | contraindication | 38341003 | DOID:10763 |
| Gastrointestinal ulcer | contraindication | 40845000 | |
| Body fluid retention | contraindication | 43498006 | |
| Chronic heart failure | contraindication | 48447003 | |
| Disorder of cardiovascular system | contraindication | 49601007 | DOID:1287 |
| Gastrointestinal perforation | contraindication | 51875005 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
| Gastrointestinal hemorrhage | contraindication | 74474003 | |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Hearing disorder | contraindication | 128540005 | |
| Liver function tests abnormal | contraindication | 166603001 | |
| Cerebrovascular accident | contraindication | 230690007 | |
| Coronary artery bypass graft | contraindication | 232717009 | |
| Drug-induced hepatitis | contraindication | 235876009 | |
| Edema | contraindication | 267038008 | |
| Acute papillary necrosis | contraindication | 270494003 | |
| Anemia | contraindication | 271737000 | DOID:2355 |
| Pregnancy, function | contraindication | 289908002 | |
| Cardiovascular event risk | contraindication | 395112001 | |
| Visual impairment | contraindication | 397540003 | |
| Thrombosis | contraindication | 439127006 | |
| Smokes tobacco daily | contraindication | 449868002 |
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.51 | 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 | 5.23 | WOMBAT-PK | CHEMBL | |||
| Prostaglandin G/H synthase 1 | Enzyme | INHIBITOR | IC50 | 5.36 | WOMBAT-PK | CHEMBL | |||
| Sodium-coupled monocarboxylate transporter 1 | Transporter | INHIBITOR | IC50 | 4.57 | IUPHAR | ||||
| Prostaglandin G/H synthase 2 | Enzyme | IC50 | 4.58 | CHEMBL | |||||
| Cyclooxygenase | Enzyme | IC50 | 4.01 | CHEMBL |
| ID | Source |
|---|---|
| 4019755 | VUID |
| N0000147846 | NUI |
| D00968 | KEGG_DRUG |
| 53746-45-5 | SECONDARY_CAS_RN |
| 4018902 | VANDF |
| 4019755 | VANDF |
| C0015837 | UMLSCUI |
| CHEBI:5004 | CHEBI |
| PFN | PDB_CHEM_ID |
| CHEMBL249244 | ChEMBL_ID |
| CHEMBL1297 | ChEMBL_ID |
| DB00573 | DRUGBANK_ID |
| CHEMBL2103736 | ChEMBL_ID |
| D005279 | MESH_DESCRIPTOR_UI |
| 3342 | PUBCHEM_CID |
| 4820 | IUPHAR_LIGAND_ID |
| 3104 | INN_ID |
| RA33EAC7KY | UNII |
| 267171 | RXNORM |
| 3081 | MMSL |
| 4720 | MMSL |
| d00026 | MMSL |
| 002378 | NDDF |
| 004810 | NDDF |
| 017029 | NDDF |
| 373525006 | SNOMEDCT_US |
| 71798005 | SNOMEDCT_US |
| 77353007 | SNOMEDCT_US |
| RA33EAC7KY | INXIGHT DRUGS |
| Product | Category | Ingredients | NDC | Form | Quantity | Route | Marketing | Label |
|---|---|---|---|---|---|---|---|---|
| Fenoprofen Calcium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0276-0501 | CAPSULE | 200 mg | ORAL | NDA | 28 sections |
| Fenoprofen Calcium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0276-0502 | CAPSULE | 300 mg | ORAL | NDA | 28 sections |
| Fenoprofen Calcium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 0276-0503 | CAPSULE | 400 mg | ORAL | NDA | 28 sections |
| FENOPROFEN CALCIUM | Human Prescription Drug Label | 1 | 16571-688 | CAPSULE | 400 mg | ORAL | ANDA | 25 sections |
| FENOPROFEN CALCIUM | Human Prescription Drug Label | 1 | 16571-886 | CAPSULE | 200 mg | ORAL | ANDA | 25 sections |
| FENOPROFEN CALCIUM | Human Prescription Drug Label | 1 | 16571-887 | CAPSULE | 300 mg | ORAL | ANDA | 25 sections |
| Fenoprofen Calcium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 50090-3572 | CAPSULE | 400 mg | ORAL | NDA authorized generic | 29 sections |
| Fenoprofen Calcium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 53217-169 | CAPSULE | 400 mg | ORAL | NDA AUTHORIZED GENERIC | 28 sections |
| FENOPRON TM | HUMAN PRESCRIPTION DRUG LABEL | 1 | 61825-311 | CAPSULE | 300 mg | ORAL | ANDA | 27 sections |
| FENOPROFEN CALCIUM | HUMAN PRESCRIPTION DRUG LABEL | 1 | 69336-124 | CAPSULE | 200 mg | ORAL | NDA | 28 sections |
| FENOPROFEN CALCIUM | HUMAN PRESCRIPTION DRUG LABEL | 1 | 71205-828 | CAPSULE | 400 mg | ORAL | ANDA | 26 sections |
| FENOPROFEN CALCIUM | HUMAN PRESCRIPTION DRUG LABEL | 1 | 71993-308 | CAPSULE | 400 mg | ORAL | ANDA | 20 sections |
| Fenoprofen calcium | HUMAN PRESCRIPTION DRUG LABEL | 1 | 71993-313 | CAPSULE | 200 mg | ORAL | ANDA | 20 sections |