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| Stem definition | Drug id | CAS RN |
|---|---|---|
| 2003 | 26095-59-0 |
| Molecule | Description |
|---|---|
|
Synonyms:
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None
None
| Property | Description | Value | Unit | Confidence | Similarity |
|---|---|---|---|---|---|
| azlogd74 | LogD at pH 7.4 | 2.365 | High | 1 | |
| caco2-efflux | Caco-2 efflux ratio (BA/AB) | 33.729 | High | 1 | |
| caco2-intrinsic-papp | Caco-2 intrinsic apparent permeability | 0.671 | 10^-6 cm/s | High | 1 |
| dh-clint | Dog hepatocyte intrinsic clearance | 9.954 | uL/min/10^6 cells | High | 1 |
| dppb | Dog plasma protein binding (% unbound) | 0.270 | % | High | 1 |
| fcs-ppb | Fetal calf serum protein binding (% unbound) | 4.220 | % | High | 1 |
| herg | hERG pIC50 | 5.494 | pIC50 | High | 1 |
| hh-clint | Human hepatocyte intrinsic clearance | 5.984 | uL/min/10^6 cells | High | 1 |
| hlm-clint | Human liver microsomal intrinsic clearance | 31.261 | uL/min/mg protein | High | 1 |
| hppb | Human plasma protein binding (% unbound) | 0.250 | % | High | 1 |
| kinase-safety-class | ACVR2A,ACVR2B,AKT2,AKT3,ALK,AURKA,AXL,BRAF,BTK,CAMK2B,CAMK2D,CDK5,CDK9,CHEK1,DDR1,DYRK1B,EIF2AK3,EPHB4,ERBB2,FLT3,GRK2,ITK,JAK1,JAK2,KIT,MAP2K6,MAP3K1,MAP3K21,MAP3K7,MAPK12,MAPK7,MAPK9,MARK4,MELK,MET,MTOR,NTRK2,PAK4,PDK1,PDK2,PDK4,PDPK1,PIK3CB,PIM2,PRKCD,PRKDC,SIK2,SIK3,STK33,SYK,TEK,TTK,ULK1 | 53 | |||
| kinase-selectivity-class | AXL,EPHB4,GRK2,MAPK7,MTOR,PDK4,STK33,TEK,TTK | 9 | |||
| mdck-mdr1-efflux | MDCK-MDR1 efflux ratio | 16.032 | High | 1 | |
| mh-clint | Mouse hepatocyte intrinsic clearance | 19.770 | High | 1 | |
| mppb | Mouse plasma protein binding (% unbound) | 0.230 | High | 1 | |
| nih-mdck-mdr1-efflux | NIH MDCK-MDR1 efflux ratio | 78.886 | High | 1 | |
| pfas-class | PFAS structural alert (1 = True, 0 = False) | 0 | |||
| pppb | Pig plasma protein binding (% unbound) | 1.300 | % | High | 1 |
| rh-clint | Rat hepatocyte intrinsic clearance | 13.002 | uL/min/10^6 cells | High | 1 |
| rh-fuinc | Rat hepatocyte fraction unbound in incubation | 1.130 | % | High | 1 |
| rppb | Rat plasma protein binding (% unbound) | 0.480 | % | High | 1 |
| solubility-dd | Solubility at pH 7.4 in DMSO | 537.032 | uM | High | 1 |
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 |
|---|---|---|---|---|---|---|
| Apraxia | 77.43 | 60.75 | 12 | 273 | 2250 | 90625912 |
| Perseveration | 64.89 | 60.75 | 8 | 277 | 277 | 90627885 |
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 |
|---|---|---|---|---|---|---|
| Apraxia | 69.12 | 51.69 | 12 | 429 | 3528 | 110585330 |
| Perseveration | 59.71 | 51.69 | 8 | 433 | 419 | 110588439 |
None
| Source | Code | Description |
|---|---|---|
| ATC | A03AB06 | ALIMENTARY TRACT AND METABOLISM DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS Synthetic anticholinergics, quaternary ammonium compounds |
| ATC | A03CA04 | ALIMENTARY TRACT AND METABOLISM DRUGS FOR FUNCTIONAL GASTROINTESTINAL DISORDERS ANTISPASMODICS IN COMBINATION WITH PSYCHOLEPTICS Synthetic anticholinergic agents in combination with psycholeptics |
| MeSH PA | D000077264 | Calcium-Regulating Hormones and Agents |
| MeSH PA | D002121 | Calcium Channel Blockers |
| MeSH PA | D002317 | Cardiovascular Agents |
| MeSH PA | D005765 | Gastrointestinal Agents |
| MeSH PA | D010276 | Parasympatholytics |
| MeSH PA | D018373 | Peripheral Nervous System Agents |
| MeSH PA | D018377 | Neurotransmitter Agents |
| MeSH PA | D018678 | Cholinergic Agents |
| MeSH PA | D018680 | Cholinergic Antagonists |
| MeSH PA | D018727 | Muscarinic Antagonists |
| MeSH PA | D049990 | Membrane Transport Modulators |
None
None
None
| Dissociation level | Dissociation constant | Type (acidic/basic) |
|---|---|---|
| pKa1 | 12.34 | acidic |
None
None
None
| ID | Source |
|---|---|
| D07083 | KEGG_DRUG |
| 105360-89-2 | SECONDARY_CAS_RN |
| CHEMBL2103773 | ChEMBL_ID |
| CHEMBL1433361 | ChEMBL_ID |
| 4325 | INN_ID |
| 21HN3N72PV | UNII |
| DB13500 | DRUGBANK_ID |
| 32311 | RXNORM |
| 004187 | NDDF |
| 006121 | NDDF |
| 703514002 | SNOMEDCT_US |
| 703515001 | SNOMEDCT_US |
| 703516000 | SNOMEDCT_US |
| C0134250 | UMLSCUI |
| CHEBI:135780 | CHEBI |
| 7TB | PDB_CHEM_ID |
| 72092 | PUBCHEM_CID |
| C013934 | MESH_SUPPLEMENTAL_RECORD_UI |
| 21HN3N72PV | INXIGHT DRUGS |
None