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| Stem definition | Drug id | CAS RN |
|---|---|---|
| beta-adrenoreceptor antagonists | 3079 | 34919-98-7 |
| Molecule | Description |
|---|---|
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| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | -0.986 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 3.581 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 1.567 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 2.612 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 94.350 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 92.670 | % | High | 1 |
| herg | hERG pIC50 | 4.210 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.832 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.048 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 93.920 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK4,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK2,JAK3,MAP3K21,MAP3K7,MAPK12,MAPK7,MET,MTOR,NTRK2,PDK2,PDK4,PDPK1,PIK3CB,PIM2,PLK1,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TTK | 42 | |||
| kinase-selectivity-class | AXL,PDK4 | 2 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 2.938 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 9.977 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 94.440 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 3.516 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 96.690 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 5.164 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 94.870 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 92.810 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 966.051 | uM | High | 1 |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.93 | acidic |
| pKa2 | 9.31 | Basic |
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| ID | Source |
|---|---|
| D03449 | KEGG_DRUG |
| C0055143 | UMLSCUI |
| CHEBI:135322 | CHEBI |
| CHEMBL156885 | ChEMBL_ID |
| CHEMBL2105989 | ChEMBL_ID |
| C038931 | MESH_SUPPLEMENTAL_RECORD_UI |
| 53698 | PUBCHEM_CID |
| 5144 | INN_ID |
| 77590-95-5 | SECONDARY_CAS_RN |
| Z0VD1633O8 | UNII |
| 008148 | NDDF |
| 008149 | NDDF |
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