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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 829 | 33755-46-3 |
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| Property | Value | Reference |
|---|---|---|
| S (Water solubility) | 0.08 mg/mL | Bocci G, Oprea TI, Benet LZ |
| BA (Bioavailability) | 81 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 3.149 | Moderate | 0.77 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.074 | Moderate | 0.77 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 72.946 | 10^-6 cm/s | Moderate | 0.77 |
| dh-clint | Dog hepatocyte intrinsic clearance | 17.947 | uL/min/10^6 cells | Moderate | 0.77 |
| dppb | Dog plasma protein binding (% unbound) | 5.020 | % | Moderate | 0.77 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 9.760 | % | Moderate | 0.77 |
| herg | hERG pIC50 | 4.649 | pIC50 | Moderate | 0.77 |
| hh-clint | Human hepatocyte intrinsic clearance | 27.733 | uL/min/10^6 cells | Moderate | 0.77 |
| hlm-clint | Human liver microsomal intrinsic clearance | 139.959 | uL/min/mg protein | Moderate | 0.77 |
| hppb | Human plasma protein binding (% unbound) | 6.320 | % | Moderate | 0.77 |
| kinase-safety-class | ACVR2B,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,EIF2AK3,ERBB2,GRK2,ITK,MAPK10,MAPK7,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PRKDC,TEK,TGFBR1 | 21 | |||
| kinase-selectivity-class | AXL,GRK2,MAP2K6 | 3 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 6.339 | Moderate | 0.73 | |
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 4.406 | Moderate | 0.77 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 55.719 | Moderate | 0.77 | |
| mppb | Mouse plasma protein binding (% unbound) | 5.900 | Moderate | 0.77 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 15.453 | Moderate | 0.77 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 0 | Moderate | 0.73 | |
| pppb | Pig plasma protein binding (% unbound) | 13.460 | % | Moderate | 0.77 |
| rat-kpuu-brain | Rat brain Kpuu | 0.058 | % | Moderate | 0.73 |
| rh-clint | Rat hepatocyte intrinsic clearance | 112.202 | uL/min/10^6 cells | Moderate | 0.77 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 43.530 | % | Moderate | 0.77 |
| rppb | Rat plasma protein binding (% unbound) | 5.370 | % | Moderate | 0.77 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 90.782 | uM | Moderate | 0.77 |
None
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| Source | Code | Description |
|---|---|---|
| FDA MoA | N0000175450 | Corticosteroid Hormone Receptor Agonists |
| FDA EPC | N0000175576 | Corticosteroid |
| MeSH PA | D000893 | Anti-Inflammatory Agents |
| MeSH PA | D000932 | Antiemetics |
| MeSH PA | D000970 | Antineoplastic Agents |
| MeSH PA | D005765 | Gastrointestinal Agents |
| MeSH PA | D005938 | Glucocorticoids |
| MeSH PA | D006728 | Hormones |
| MeSH PA | D018931 | Antineoplastic Agents, Hormonal |
| CHEBI has role | CHEBI:22587 | antiviral agent |
| CHEBI has role | CHEBI:33231 | antitubercular agent |
| CHEBI has role | CHEBI:33281 | antimicrobial agent |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:35441 | antiinfective agent |
| CHEBI has role | CHEBI:35442 | antiparasitic agent |
| CHEBI has role | CHEBI:35472 | anti-inflammatory drug |
| CHEBI has role | CHEBI:35480 | analgesic |
| CHEBI has role | CHEBI:35554 | cardiovascular drug |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:35674 | antihypertensive agent |
| CHEBI has role | CHEBI:35703 | xenobiotic |
| CHEBI has role | CHEBI:35705 | immunosuppressive agent |
| CHEBI has role | CHEBI:35718 | antifungal agent |
| CHEBI has role | CHEBI:35842 | antirheumatic drug |
| CHEBI has role | CHEBI:35845 | gout suppressant |
| CHEBI has role | CHEBI:37962 | adrenergic agent |
| CHEBI has role | CHEBI:38068 | antimalarial |
| CHEBI has role | CHEBI:39456 | antiglaucoma drug |
| CHEBI has role | CHEBI:49201 | anti-ulcer drug |
| CHEBI has role | CHEBI:50177 | dermatologic drug |
| CHEBI has role | CHEBI:50671 | antithyroid drug |
| CHEBI has role | CHEBI:50748 | antipsoriatic |
| CHEBI has role | CHEBI:50857 | anti-allergic agent |
| CHEBI has role | CHEBI:50919 | antiemetic |
| CHEBI has role | CHEBI:55324 | gastrointestinal drug |
| CHEBI has role | CHEBI:62868 | hepatoprotective agent |
| CHEBI has role | CHEBI:65023 | anti-asthmatic agent |
| CHEBI has role | CHEBI:66981 | ophthalmology drug |
| CHEBI has role | CHEBI:67079 | anti-inflammatory agent |
| CHEBI has role | CHEBI:73336 | vulnerary |
| CHEBI has role | CHEBI:75835 | anti-anaemic agent |
| CHEBI has role | CHEBI:77715 | nasal decongestant |
| CHEBI has role | CHEBI:78298 | environmental contaminant |
| CHEBI has role | CHEBI:231911 | renoprotective agent |
| CHEBI has role | CHEBI:233423 | antifibrotic agent |
None
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 11.24 | acidic |
| pKa2 | 11.86 | acidic |
None
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Glucocorticoid receptor | Nuclear hormone receptor | Ki | 8.26 | CHEMBL | |||||
| Mineralocorticoid receptor | Nuclear hormone receptor | IC50 | 7.48 | CHEMBL | |||||
| Androgen receptor | Nuclear hormone receptor | Ki | 5.85 | CHEMBL | |||||
| Progesterone receptor | Nuclear hormone receptor | Ki | 6.25 | CHEMBL | |||||
| Inhibitor of nuclear factor kappa-B kinase subunit beta | Kinase | IC50 | 9.30 | CHEMBL | |||||
| Inhibitor of nuclear factor kappa-B kinase subunit alpha | Kinase | IC50 | 9.30 | CHEMBL | |||||
| Androgen receptor | Transcription factor | IC50 | 4.09 | CHEMBL | |||||
| Fatty acid-binding protein, liver | Cytosolic other | Ki | 4.66 | CHEMBL | |||||
| Progesterone receptor | Transcription factor | IC50 | 4.63 | CHEMBL | |||||
| Glucocorticoid receptor | Transcription factor | IC50 | 7.66 | CHEMBL |
| ID | Source |
|---|---|
| D01948 | KEGG_DRUG |
| 3264 | RXNORM |
| 4017922 | VANDF |
| C0057590 | UMLSCUI |
| DEX | PDB_CHEM_ID |
| CHEMBL384467 | ChEMBL_ID |
| OI7CP949NN | UNII |
| 63047 | PUBCHEM_CID |
| 4552 | MMSL |
| 6848 | MMSL |
| d00206 | MMSL |
| 002174 | NDDF |
| 372584003 | SNOMEDCT_US |
| 7561000 | SNOMEDCT_US |
| C0011777 | UMLSCUI |
| DB01234 | DRUGBANK_ID |
| 5743 | PUBCHEM_CID |
| 816 | INN_ID |
| D003907 | MESH_DESCRIPTOR_UI |
| CHEBI:41879 | CHEBI |
| OI7CP949NN | INXIGHT DRUGS |
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