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Osteoarthritis	FA00-FA05	Withdrawn from market	[1]
------------------------------------------------------------------------------------

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)

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:76163
CAS Number: 34552-84-6
DrugBank ID: DB08942
TTD ID: D03JPH
VARIDT ID: DR01353

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)

MIA Detail

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.