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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antibiotics, cefalosporanic acid derivatives | 527 | 34444-01-4 |
| Dose | Unit | Route |
|---|---|---|
| 6 | g | P |
| Property | Value | Reference |
|---|---|---|
| BDDCS (Biopharmaceutical Drug Disposition Classification System) | 3 | Benet LZ, Broccatelli F, Oprea TI |
| S (Water solubility) | 333 mg/mL | Benet LZ, Broccatelli F, Oprea TI |
| EoM (Fraction excreted unchanged in urine) | 96 % | Benet LZ, Broccatelli F, Oprea TI |
| MRTD (Maximum Recommended Therapeutic Daily Dose) | 334.50 ยตM/kg/day | Contrera JF, Matthews EJ, Kruhlak NL, Benz RD |
| BA (Bioavailability) | 96 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 0.16 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 3.60 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| fu (Fraction unbound in plasma) | 0.25 % | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 0.75 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -1.741 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.701 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.471 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 1.208 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 55.670 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 46.780 | % | High | 1 |
| herg | hERG pIC50 | 4.390 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.327 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.631 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 24.960 | % | High | 1 |
| kinase-safety-class | ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,GSK3B,ITK,MAPK10,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIM2,PRKDC,STK33,SYK,TEK,TTK | 28 | |||
| kinase-selectivity-class | AXL,CDK9,DYRK1B,EIF2AK3,ERBB2,GRK2,MAPK7,PRKDC,STK33,TEK | 10 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.447 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 2.307 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 62.670 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 0.723 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 36.100 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 0.938 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 88.770 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 33.030 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 954.993 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| ATC | J01DC03 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE OTHER BETA-LACTAM ANTIBACTERIALS Second-generation cephalosporins |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
| CHEBI has role | CHEBI:36047 | antibacterial drug |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| Disease | Relation | SNOMED_ID | DOID |
|---|---|---|---|
| Septicemia due to Escherichia coli | indication | 9323009 | |
| Bacterial septicemia | indication | 10001005 | DOID:0040085 |
| Infection of skin AND/OR subcutaneous tissue | indication | 19824006 | |
| Staphylococcal pneumonia | indication | 22754005 | |
| Streptococcal septicemia | indication | 29577008 | |
| Pneumonia due to Streptococcus | indication | 34020007 | |
| Peritonitis | indication | 48661000 | |
| Lower respiratory tract infection | indication | 50417007 | |
| Pneumonia due to Escherichia coli | indication | 51530003 | |
| Klebsiella cystitis | indication | 60867007 | |
| Urinary tract infectious disease | indication | 68566005 | |
| Haemophilus influenzae pneumonia | indication | 70036007 | |
| Infection due to Escherichia coli | indication | 71057007 | |
| Infection of bone | indication | 111253001 | |
| Staphylococcal septicemia | indication | 111821004 | |
| Infectious disease of abdomen | indication | 128070006 | |
| Infection due to Enterobacteriaceae | indication | 128945009 | |
| Bacterial infection due to Klebsiella pneumoniae | indication | 186435004 | |
| Proteus pneumonia | indication | 195888009 | |
| Bacterial peritonitis | indication | 197171003 | |
| Pneumonia | indication | 233604007 | DOID:552 |
| Escherichia coli urinary tract infection | indication | 301011002 | |
| Proteus urinary tract infection | indication | 301012009 | |
| Streptococcus pyogenes infection | indication | 302809008 | |
| Bacterial urinary infection | indication | 312124009 | |
| Infectious disorder of joint | indication | 363162000 | |
| Infection due to Staphylococcus aureus | indication | 406602003 | |
| Osteomyelitis due to Staphylococcus aureus | indication | 428783003 | |
| Enterococcus Urinary Tract Infection | indication | ||
| Haemophilus Septicemia | indication | ||
| Skin and Skin Structure Proteus Infection | indication | ||
| Staphylococcus Epidermidis Urinary Tract Infection | indication | ||
| Staphylococcus Aureus Joint Infection | indication | ||
| E. Coli Peritonitis | indication | ||
| Prevention of Perioperative Infection | indication | ||
| Alcoholism | contraindication | 7200002 | |
| Blood coagulation disorder | contraindication | 64779008 | DOID:1247 |
| Factor II deficiency | contraindication | 73975000 | |
| Kidney disease | contraindication | 90708001 | DOID:557 |
| Pseudomembranous enterocolitis | contraindication | 397683000 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.63 | acidic |
| pKa2 | 11.72 | acidic |
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| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Solute carrier family 15 member 1 | Transporter | Ki | 2.09 | WOMBAT-PK |
| ID | Source |
|---|---|
| 4019658 | VUID |
| N0000147750 | NUI |
| D02344 | KEGG_DRUG |
| 2178 | RXNORM |
| C0007541 | UMLSCUI |
| CHEBI:3480 | CHEBI |
| CHEMBL1146 | ChEMBL_ID |
| D002435 | MESH_DESCRIPTOR_UI |
| DB01326 | DRUGBANK_ID |
| 12210 | IUPHAR_LIGAND_ID |
| 3329 | INN_ID |
| 5CKP8C2LLI | UNII |
| 456255 | PUBCHEM_CID |
| d00062 | MMSL |
| 372801003 | SNOMEDCT_US |
| 61651006 | SNOMEDCT_US |
| SMX | PDB_CHEM_ID |
| XD2 | PDB_CHEM_ID |
| 4019658 | VANDF |
| 004844 | NDDF |
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