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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 695 | 882-09-7 |
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| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 1 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 45 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 5.70 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 155.14 µM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.789 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 1.276 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 22.284 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.545 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 5.060 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 9.600 | % | High | 1 |
| herg | hERG pIC50 | 4.556 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.191 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.334 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 5.780 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EGFR,EIF2AK3,ERBB2,GRK2,IKBKB,ITK,MAP2K6,MAP3K21,MAP3K7,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PRKDC,STK33,TEK,TGFBR1,ZAP70 | 32 | |||
| kinase-selectivity-class | ACVR2B,AXL,EIF2AK3,GRK2,MAP2K6,MAPK7,PDK4 | 7 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 1.945 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 4.875 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 42.290 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.173 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pld-class | Phospholipidosis risk class (1 = positive, 0 = negative) | 0 | Moderate | 0.65 | |
| pppb | Pig plasma protein binding (% unbound) | 7.830 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 2.415 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 90.500 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 6.420 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 901.571 | uM | High | 1 |
| Date | Agency | Company | Orphan |
|---|---|---|---|
| Jan. 1, 1963 | YEAR INTRODUCED |
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| Source | Code | Description |
|---|---|---|
| MeSH PA | D000924 | Anticholesteremic Agents |
| MeSH PA | D000960 | Hypolipidemic Agents |
| MeSH PA | D000963 | Antimetabolites |
| MeSH PA | D057847 | Lipid Regulating Agents |
| CHEBI has role | CHEBI:24527 | herbicide |
| CHEBI has role | CHEBI:35610 | antineoplastic agent |
| CHEBI has role | CHEBI:35679 | antilipemic drug |
| CHEBI has role | CHEBI:35821 | anticholesteremic drug |
| CHEBI has role | CHEBI:70782 | PPARα agonist |
| CHEBI has role | CHEBI:83399 | marine xenobiotic metabolite |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 3.71 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Lipoprotein lipase | Enzyme | WOMBAT-PK | |||||||
| Peroxisome proliferator-activated receptor alpha | Nuclear hormone receptor | EC50 | 4.40 | CHEMBL | |||||
| Peroxisome proliferator-activated receptor alpha | Transcription factor | EC50 | 7.38 | CHEMBL |
| ID | Source |
|---|---|
| D07723 | KEGG_DRUG |
| C0009003 | UMLSCUI |
| CHEBI:34648 | CHEBI |
| CHEMBL683 | ChEMBL_ID |
| D002995 | MESH_DESCRIPTOR_UI |
| 2797 | PUBCHEM_CID |
| 2439 | INN_ID |
| 53PF01Q249 | UNII |
| E0O | PDB_CHEM_ID |
| DB13780 | DRUGBANK_ID |
| 53PF01Q249 | INXIGHT DRUGS |
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