Details of the Drug

General Information of Drug (ID: DMSPN58)

• Drug Name: Clomethiazole
• Synonyms: Clomethiazole; 533-45-9; Chlormethiazole; 5-(2-CHLOROETHYL)-4-METHYLTHIAZOLE; Distraneurin; Emineurina; Clomethiazolum; Chlormethiazol; Chlorethiazol; Chlorethiazole; Somnevrin; Clometiazole; Clomethiazol; 5-(2-Chloroethyl)-4-methyl-1,3-thiazole; Thiazole, 5-(2-chloroethyl)-4-methyl-; Clometiazolo [DCIT]; Chloro-S.C.T.Z.; C6H8ClNS; UNII-0C5DBZ19HV; Clometiazol [INN-Spanish]; Clomethiazolum [INN-Latin]; WY 1485; Clomethiazole [INN]; SCTZ [as edisylate]; EINECS 208-565-7; 4-Methyl-5-(beta-chloroethyl)thiazole; BRN 0114244; 0C5DBZ19HV

Indication

Disease Entry	ICD 11	Status	REF
Stroke	8B20	Phase 3	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 161.65
  Topological Polar Surface Area (xlogp); 2.1
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 2
• ADMET Property:
  BDDCS Class: Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [2]
  Clearance: The drug present in the plasma can be removed from the body at the rate of 33 mL/min/kg [3]
  Elimination: 0.05% of drug is excreted from urine in the unchanged form [2]
  Half-life: The concentration or amount of drug in body reduced by one-half in 4.5 hours [3]
  MRTD: The Maximum Recommended Therapeutic Dose (MRTD) of drug that ensured maximising efficacy and moderate side effect is 33.9352 micromolar/kg/day [4]
  Unbound Fraction: The unbound fraction of drug in plasma is 0.36% [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 6.6 L/kg [3]
  Water Solubility: The ability of drug to dissolve in water is measured as 10 mg/mL [2]
• Chemical Identifiers:
  Formula: C6H8ClNS
  IUPAC Name: 5-(2-chloroethyl)-4-methyl-1,3-thiazole
  Canonical SMILES: CC1=C(SC=N1)CCCl
  InChI: InChI=1S/C6H8ClNS/c1-5-6(2-3-7)9-4-8-5/h4H,2-3H2,1H3
  InChIKey: PCLITLDOTJTVDJ-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10783
  ChEBI ID: CHEBI:92875
  CAS Number: 533-45-9
  DrugBank ID: DB06470
  TTD ID: D0G3LM
  INTEDE ID: DR0348

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
GABA(A) receptor gamma-3 (GABRG3)	TTEX6LM	GBRG3_HUMAN	Modulator	[5]

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4)	DE4LYSA	CP3A4_HUMAN	Substrate	[6]
Mephenytoin 4-hydroxylase (CYP2C19)	DEGTFWK	CP2CJ_HUMAN	Substrate	[6]
Cytochrome P450 2A6 (CYP2A6)	DEJVYAZ	CP2A6_HUMAN	Substrate	[6]
Cytochrome P450 2B6 (CYP2B6)	DEPKLMQ	CP2B6_HUMAN	Substrate	[6]

References

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