Details of the Drug

General Information of Drug (ID: DMMS2J5)

Drug Name
Isoxicam
Synonyms
isoxicam; 34552-84-6; Maxicam; Isoxicamo; Isoxicamum; UNII-8XU734C4NG; Pacyl (antiinflammatory); Isoxicamum [INN-Latin]; Isoxicamo [INN-Spanish]; EINECS 252-084-5; W 8495; BRN 0577221; 8XU734C4NG; CHEBI:76163; C14H13N3O5S; NCGC00016829-05; CAS-34552-84-6; 4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide-1,1-dioxide; 4-Hydroxy-2-methyl-N-(5-methyl-3-isoxazolyl)-2H-1,2-benzothiazine-3-carboxamide 1,1-dioxide; DSSTox_CID_25462; DSSTox_RID_80893; DSSTox_GSID_45462
Indication
Disease Entry ICD 11 Status REF
Osteoarthritis FA00-FA05 Withdrawn from market [1]
Affected Organisms
Humans and other mammals
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 335.34
Logarithm of the Partition Coefficient (xlogp) 3
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
ADMET Property
Bioavailability
97% of drug becomes completely available to its intended biological destination(s) [2]
Clearance
The drug present in the plasma can be removed from the body at the rate of 0.07 mL/min/kg [3]
Half-life
The concentration or amount of drug in body reduced by one-half in 33 hours [3]
MRTD
The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 17.0403 micromolar/kg/day [4]
Unbound Fraction
The unbound fraction of drug in plasma is 0.035% [3]
Vd
Fluid volume that would be required to contain the amount of drug present in the body at the same concentration as in the plasma 0.19 L/kg [3]
Chemical Identifiers
Formula
C14H13N3O5S
IUPAC Name
4-hydroxy-2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-1,1-dioxo-1lambda6,2-benzothiazine-3-carboxamide
Canonical SMILES
CC1=CC(=NO1)NC(=O)C2=C(C3=CC=CC=C3S(=O)(=O)N2C)O
InChI
InChI=1S/C14H13N3O5S/c1-8-7-11(16-22-8)15-14(19)12-13(18)9-5-3-4-6-10(9)23(20,21)17(12)2/h3-7,18H,1-2H3,(H,15,16,19)
InChIKey
YYUAYBYLJSNDCX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
54677972
ChEBI ID
CHEMBL76163
CAS Number
34552-84-6
UNII
8XU734C4NG
DrugBank ID
DB08942
TTD ID
D03JPH
VARIDT ID
DR01353
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
P-glycoprotein 1 (ABCB1) DTUGYRD MDR1_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
4 Estimating the safe starting dose in phase I clinical trials and no observed effect level based on QSAR modeling of the human maximum recommended daily dose
5 Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.