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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antibacterials, nalidixic acid derivatives | 677 | 105956-97-6 |
| Molecule | Description |
|---|---|
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Synonyms:
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| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 4 | Bocci G, Oprea TI, Benet LZ |
| BA (Bioavailability) | 90 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 1.90 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 4.70 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.96 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 5.40 hours | Lombardo F, Berellini G, Obach RS |
| S (Water solubility) | 0.05 mg/mL | Bocci G, Oprea TI, Benet LZ |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.560 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 2.877 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 2.280 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 0.902 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 71.480 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 70.290 | % | High | 1 |
| herg | hERG pIC50 | 4.598 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.074 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.221 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 71.290 | % | High | 1 |
| kinase-safety-class | ACVR2B,EIF2AK3,GRK2,PDK1,PDK2,PDK4 | 6 | |||
| kinase-selectivity-class | AXL,CDK9,DYRK1B,EIF2AK3,GRK2,MAPK7,PDK4,PRKDC,STK33,TTK | 10 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 5.794 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 4.677 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 68.930 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 8.670 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 79.590 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 1.596 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 83.590 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 50.690 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 731.139 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| MeSH PA | D000970 | Antineoplastic Agents |
| MeSH PA | D004791 | Enzyme Inhibitors |
| MeSH PA | D059003 | Topoisomerase Inhibitors |
| MeSH PA | D059005 | Topoisomerase II Inhibitors |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 6.06 | acidic |
| pKa2 | 9.45 | Basic |
| pKa3 | 1.75 | Basic |
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| ID | Source |
|---|---|
| C1315753 | UMLSCUI |
| CHEBI:747982 | CHEBI |
| NFX | PDB_CHEM_ID |
| CHEMBL278255 | ChEMBL_ID |
| DB14025 | DRUGBANK_ID |
| C057477 | MESH_SUPPLEMENTAL_RECORD_UI |
| 60063 | PUBCHEM_CID |
| 10793 | IUPHAR_LIGAND_ID |
| 6961 | INN_ID |
| 8N86XTF9QD | UNII |
| 702747003 | SNOMEDCT_US |
| 96083005 | SNOMEDCT_US |
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