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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibufenac derivatives | 1165 | 18046-21-4 |
| Molecule | Description |
|---|---|
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Synonyms:
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 1.367 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 3.631 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 123.880 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 9.162 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 0.330 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 0.590 | % | High | 1 |
| herg | hERG pIC50 | 4.409 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 25.235 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 4.624 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 0.460 | % | High | 1 |
| kinase-safety-class | ACVR2B,AURKA,AXL,BRAF,BTK,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,ITK,MAPK7,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC | 19 | |||
| kinase-selectivity-class | ACVR2B,GRK2 | 2 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 9.120 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 25.410 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 0.550 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.236 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 0.540 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 34.435 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 42.400 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 0.290 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 897.429 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| ATC | M01AB10 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Acetic acid derivatives and related substances |
| ATC | M02AA14 | MUSCULO-SKELETAL SYSTEM TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN TOPICAL PRODUCTS FOR JOINT AND MUSCULAR PAIN Antiinflammatory preparations, non-steroids for topical use |
| MeSH PA | D000700 | Analgesics |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000894 | Anti-Inflammatory Agents, Non-Steroidal |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018501 | Antirheumatic Agents |
| MeSH PA | D018689 | Sensory System Agents |
| MeSH PA | D018712 | Analgesics, Non-Narcotic |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Pain | indication | 22253000 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.57 | acidic |
| pKa2 | 0.98 | Basic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin D2 receptor 2 | GPCR | IC50 | 6.26 | CHEMBL |
| ID | Source |
|---|---|
| D01975 | KEGG_DRUG |
| 85721-24-0 | SECONDARY_CAS_RN |
| C0060201 | UMLSCUI |
| CHEBI:94523 | CHEBI |
| A1JBL | PDB_CHEM_ID |
| CHEMBL589092 | ChEMBL_ID |
| DB13217 | DRUGBANK_ID |
| C006124 | MESH_SUPPLEMENTAL_RECORD_UI |
| 28871 | PUBCHEM_CID |
| 3710 | INN_ID |
| 0YHF6E6NLS | UNII |
| 005946 | NDDF |
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