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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 1163 | 5053-06-5 |
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| Property | Value | Reference |
|---|---|---|
| BA (Bioavailability) | 90 % | Kim MT, Sedykh A, Chakravarti SK, Saiakhov RD, Zhu H |
| Vd (Volume of distribution) | 3 L/kg | Lombardo F, Berellini G, Obach RS |
| CL (Clearance) | 2.60 mL/min/kg | Lombardo F, Berellini G, Obach RS |
| t_half (Half-life) | 14 hours | Lombardo F, Berellini G, Obach RS |
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 0.858 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 2.506 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 10.789 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 2.223 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 68.930 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 73.360 | % | High | 1 |
| herg | hERG pIC50 | 4.960 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 1.109 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 3.475 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 80.330 | % | High | 1 |
| kinase-safety-class | ACVR2B,AXL,BRAF,CAMK2B,CAMK2D,CDK5,CDK9,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,MAP3K21,MAPK7,MET,NTRK2,PDK1,PDK2,PDK4,PIK3CB,PRKDC,SIK2,SIK3,TEK | 25 | |||
| kinase-selectivity-class | AXL,BRAF,CAMK2D,CDK9,DDR1,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,MAPK7,PRKCD,SIK2,SIK3,STK33,TEK | 16 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 2.877 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 4.436 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 69.660 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 8.395 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 79.330 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 3.990 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 91.020 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 72.820 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 1004.616 | uM | High | 1 |
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| Source | Code | Description |
|---|---|---|
| ATC | R03BX01 | RESPIRATORY SYSTEM DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES OTHER DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES, INHALANTS Other drugs for obstructive airway diseases, inhalants |
| ATC | R03DX03 | RESPIRATORY SYSTEM DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES OTHER SYSTEMIC DRUGS FOR OBSTRUCTIVE AIRWAY DISEASES Other systemic drugs for obstructive airway diseases |
| MeSH PA | D001993 | Bronchodilator Agents |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018927 | Anti-Asthmatic Agents |
| MeSH PA | D019141 | Respiratory System Agents |
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| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 9.16 | Basic |
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| ID | Source |
|---|---|
| D04163 | KEGG_DRUG |
| C0015843 | UMLSCUI |
| CHEBI:94558 | CHEBI |
| CHEMBL576127 | ChEMBL_ID |
| DB08979 | DRUGBANK_ID |
| CHEMBL1256849 | ChEMBL_ID |
| C084775 | MESH_SUPPLEMENTAL_RECORD_UI |
| 3344 | PUBCHEM_CID |
| 2577 | INN_ID |
| 5053-08-7 | SECONDARY_CAS_RN |
| S983QC7HKM | UNII |
| 236281 | RXNORM |
| 005567 | NDDF |
| 005568 | NDDF |
| 712690002 | SNOMEDCT_US |
| 712691003 | SNOMEDCT_US |
| S983QC7HKM | INXIGHT DRUGS |
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