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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 606 | 59-32-5 |
| Dose | Unit | Route |
|---|---|---|
| 0.15 | g | O |
| 20 | mg | P |
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 2.317 | Moderate | 0.71 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 0.380 | Moderate | 0.71 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 38.815 | 10^-6 cm/s | Moderate | 0.71 |
| dh-clint | Dog hepatocyte intrinsic clearance | 110.917 | uL/min/10^6 cells | Moderate | 0.71 |
| dppb | Dog plasma protein binding (% unbound) | 25.970 | % | Moderate | 0.71 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 36.740 | % | Moderate | 0.71 |
| herg | hERG pIC50 | 6.013 | pIC50 | Moderate | 0.71 |
| hh-clint | Human hepatocyte intrinsic clearance | 15.631 | uL/min/10^6 cells | Moderate | 0.71 |
| hlm-clint | Human liver microsomal intrinsic clearance | 40.926 | uL/min/mg protein | Moderate | 0.71 |
| hppb | Human plasma protein binding (% unbound) | 25.010 | % | Moderate | 0.71 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AKT3,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK2,MAP3K7,MAPK10,MAPK12,MAPK7,MET,NTRK2,PDK2,PDK4,PDPK1,PIK3CB,PIM2,PRKDC,SIK2,SIK3,STK33,TEK,TTK | 37 | |||
| kinase-selectivity-class | AXL,BRAF,EIF2AK3,ERBB2 | 4 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 0.270 | Moderate | 0.71 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 181.970 | Moderate | 0.71 | |
| mppb | Mouse plasma protein binding (% unbound) | 26.230 | Moderate | 0.71 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 1.021 | Moderate | 0.71 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 47.760 | % | Moderate | 0.71 |
| rh-clint | Rat hepatocyte intrinsic clearance | 191.867 | uL/min/10^6 cells | Moderate | 0.71 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 52.470 | % | Moderate | 0.71 |
| rppb | Rat plasma protein binding (% unbound) | 30.290 | % | Moderate | 0.71 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 944.061 | uM | Moderate | 0.71 |
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 |
|---|---|---|---|---|---|---|
| Vaccination site reaction | 73.59 | 45.57 | 10 | 821 | 247 | 90627369 |
| Pleural neoplasm | 68.43 | 45.57 | 10 | 821 | 421 | 90627195 |
| Cranial nerve disorder | 48.99 | 45.57 | 8 | 823 | 699 | 90626917 |
| Carcinoembryonic antigen | 46.86 | 45.57 | 6 | 825 | 92 | 90627524 |
| Carbohydrate antigen 15-3 | 46.51 | 45.57 | 6 | 825 | 98 | 90627518 |
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 |
|---|---|---|---|---|---|---|
| Vaccination site reaction | 73.67 | 37.86 | 10 | 1036 | 237 | 110588016 |
| Pleural neoplasm | 68.51 | 37.86 | 10 | 1036 | 404 | 110587849 |
| Carcinoembryonic antigen | 46.67 | 37.86 | 6 | 1040 | 92 | 110588161 |
| Carbohydrate antigen 15-3 | 46.20 | 37.86 | 6 | 1040 | 100 | 110588153 |
| Breast disorder | 45.23 | 37.86 | 9 | 1037 | 2305 | 110585948 |
| Cranial nerve disorder | 43.89 | 37.86 | 8 | 1038 | 1289 | 110586964 |
| Bacteriuria | 43.06 | 37.86 | 8 | 1038 | 1430 | 110586823 |
| Body temperature increased | 39.53 | 37.86 | 16 | 1030 | 54697 | 110533556 |
| Right ventricular dilatation | 39.02 | 37.86 | 8 | 1038 | 2379 | 110585874 |
None
| Source | Code | Description |
|---|---|---|
| ATC | D04AA09 | DERMATOLOGICALS ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC. ANTIPRURITICS, INCL. ANTIHISTAMINES, ANESTHETICS, ETC. Antihistamines for topical use |
| ATC | R06AC03 | RESPIRATORY SYSTEM ANTIHISTAMINES FOR SYSTEMIC USE ANTIHISTAMINES FOR SYSTEMIC USE Substituted ethylene diamines |
| ATC | R06AC53 | RESPIRATORY SYSTEM ANTIHISTAMINES FOR SYSTEMIC USE ANTIHISTAMINES FOR SYSTEMIC USE Substituted ethylene diamines |
| MeSH PA | D006633 | Histamine Antagonists |
| MeSH PA | D006634 | Histamine H1 Antagonists |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018494 | Histamine Agents |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 8.62 | Basic |
| pKa2 | 4.33 | Basic |
None
None
| Target | Class | Pharos | UniProt | Action | Type | Activity value (-log[M]) | Mechanism action | Bioact source | MoA source |
|---|---|---|---|---|---|---|---|---|---|
| Focal adhesion kinase 1 | Kinase | Kd | 6.24 | CHEMBL |
| ID | Source |
|---|---|
| D07195 | KEGG_DRUG |
| 20861 | RXNORM |
| C0055445 | UMLSCUI |
| CHEBI:94767 | CHEBI |
| C4C | PDB_CHEM_ID |
| CHEMBL1194287 | ChEMBL_ID |
| DB08800 | DRUGBANK_ID |
| C004664 | MESH_SUPPLEMENTAL_RECORD_UI |
| 25295 | PUBCHEM_CID |
| 179 | INN_ID |
| 6170-42-9 | SECONDARY_CAS_RN |
| 2K3L8O9SOV | UNII |
| 005999 | NDDF |
| 006000 | NDDF |
| 2K3L8O9SOV | INXIGHT DRUGS |
None