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| Stem definition | Drug id | CAS RN |
|---|---|---|
| antibiotics, 6-aminopenicillanic acid derivatives | 2124 | 147-55-7 |
| Dose | Unit | Route |
|---|---|---|
| 1 | g | O |
| Property | Value | Reference |
|---|---|---|
| Vd (Volume of distribution) | 0.30 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 4.20 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) | 0.91 hours | Lombardo F, Berellini G, Obach RS |
| BA (Bioavailability) | 86 % |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.904 | Moderate | 0.69 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 2.773 | Moderate | 0.69 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.818 | 10^-6 cm/s | Moderate | 0.69 |
| dh-clint | Dog hepatocyte intrinsic clearance | 3.597 | uL/min/10^6 cells | Moderate | 0.69 |
| dppb | Dog plasma protein binding (% unbound) | 55.280 | % | Moderate | 0.69 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 42.180 | % | Moderate | 0.69 |
| herg | hERG pIC50 | 4.386 | pIC50 | Moderate | 0.69 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.600 | uL/min/10^6 cells | Moderate | 0.69 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.155 | uL/min/mg protein | Moderate | 0.69 |
| hppb | Human plasma protein binding (% unbound) | 52.880 | % | Moderate | 0.69 |
| kinase-safety-class | ACVR2A,ACVR2B,AURKA,AXL,BRAF,BTK,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EGFR,EIF2AK3,ERBB2,GRK2,GSK3B,ITK,JAK2,JAK3,MAP2K6,MAP3K21,MAP3K7,MAPK7,MAPKAPK2,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PIK3CG,PIM2,PRKDC,STK33,SYK,TEK,TGFBR1,ZAP70 | 37 | |||
| kinase-selectivity-class | AXL,GRK2,MAP2K6 | 3 | |||
| mdck-mdr1-bcrp-efflux | MDCK-MDR1-BCRP efflux ratio | 0.804 | Moderate | 0.68 | |
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.955 | Moderate | 0.69 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 8.279 | Moderate | 0.69 | |
| mppb | Mouse plasma protein binding (% unbound) | 47.070 | Moderate | 0.69 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 2.735 | Moderate | 0.69 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 35.310 | % | Moderate | 0.69 |
| rat-kpuu-brain | Rat brain Kpuu | 0.009 | % | Moderate | 0.68 |
| rh-clint | Rat hepatocyte intrinsic clearance | 4.592 | uL/min/10^6 cells | Moderate | 0.69 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 83.680 | % | Moderate | 0.69 |
| rppb | Rat plasma protein binding (% unbound) | 42.520 | % | Moderate | 0.69 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 933.254 | uM | Moderate | 0.69 |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Anaphylactic reaction | 197.60 | 104.00 | 37 | 50 | 87487 | 90540873 |
| Drug intolerance | 142.44 | 104.00 | 38 | 49 | 447553 | 90180807 |
None
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Anaphylactic reaction | 197.88 | 84.07 | 38 | 56 | 114262 | 110474943 |
| Drug intolerance | 144.62 | 84.07 | 37 | 57 | 406475 | 110182730 |
| MedDRA adverse event term | Likelihood ratio | Likelihood ratio threshold | Patients taking drug having adverse event | Patients taking drug not having adverse event | Patients not taking drug having adverse event | Patients not taking drug not having adverse event |
|---|---|---|---|---|---|---|
| Plagiocephaly | 17.70 | 7.19 | 3 | 3 | 75 | 113872 |
| Source | Code | Description |
|---|---|---|
| ATC | J01CE05 | ANTIINFECTIVES FOR SYSTEMIC USE ANTIBACTERIALS FOR SYSTEMIC USE BETA-LACTAM ANTIBACTERIALS, PENICILLINS Beta-lactamase sensitive penicillins |
| MeSH PA | D000890 | Anti-Infective Agents |
| MeSH PA | D000900 | Anti-Bacterial Agents |
| CHEBI has role | CHEBI:33282 | antibacterial agent |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 2.79 | acidic |
None
None
None
| ID | Source |
|---|---|
| D01178 | KEGG_DRUG |
| 132-93-4 | SECONDARY_CAS_RN |
| CHEBI:52427 | CHEBI |
| CHEMBL1614637 | ChEMBL_ID |
| CHEMBL2364720 | ChEMBL_ID |
| 12275 | IUPHAR_LIGAND_ID |
| 1011 | INN_ID |
| DB13337 | DRUGBANK_ID |
| EFA30X554H | UNII |
| 132907 | RXNORM |
| 002687 | NDDF |
| 004958 | NDDF |
| 14706000 | SNOMEDCT_US |
| 387084009 | SNOMEDCT_US |
| C0070557 | UMLSCUI |
| 272833 | PUBCHEM_CID |
| C113778 | MESH_SUPPLEMENTAL_RECORD_UI |
| C100209 | MESH_SUPPLEMENTAL_RECORD_UI |
None