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| Stem definition | Drug id | CAS RN |
|---|---|---|
| anti-inflammatory agents, ibufenac derivatives | 1597 | 53808-88-1 |
| Molecule | Description |
|---|---|
|
Synonyms:
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| Dose | Unit | Route |
|---|---|---|
| 0.60 | g | O |
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 1.048 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.581 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 146.555 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 6.855 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 0.730 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 1.920 | % | High | 1 |
| herg | hERG pIC50 | 4.398 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 5.649 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.013 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 0.560 | % | High | 1 |
| kinase-safety-class | ACVR2B,AXL,BTK,CDK9,EIF2AK3,ERBB2,GRK2,MAPK7,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,TGFBR1 | 15 | |||
| kinase-selectivity-class | ACVR2B | 1 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 6.730 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 15.488 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 2.120 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.472 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 1.340 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 10.990 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 60.160 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 0.580 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 887.156 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| ATC | M01AB09 | MUSCULO-SKELETAL SYSTEM ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS ANTIINFLAMMATORY AND ANTIRHEUMATIC PRODUCTS, NON-STEROIDS Acetic acid derivatives and related substances |
| 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 |
| CHEBI has role | CHEBI:35475 | non-steroidal anti-inflammatory drug |
| CHEBI has role | CHEBI:35481 | non-narcotic analgesic |
| CHEBI has role | CHEBI:35544 | EC 1.14.99.1 (prostaglandin-endoperoxide synthase) inhibitor |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 4.33 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Prostaglandin E synthase | Enzyme | IC50 | 4.35 | CHEMBL |
| ID | Source |
|---|---|
| D07265 | KEGG_DRUG |
| C0065166 | UMLSCUI |
| CHEBI:76164 | CHEBI |
| CHEMBL1334692 | ChEMBL_ID |
| DB13432 | DRUGBANK_ID |
| CHEMBL2172780 | ChEMBL_ID |
| C017472 | MESH_SUPPLEMENTAL_RECORD_UI |
| 68706 | PUBCHEM_CID |
| 3829 | INN_ID |
| 75821-71-5 | SECONDARY_CAS_RN |
| 13097143QI | UNII |
| 28876 | RXNORM |
| 005986 | NDDF |
| 005987 | NDDF |
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