Details of the Drug

General Information of Drug (ID: DMHV5NK)

Drug Name

TOLOXATONE

Synonyms

Toloxatone; 29218-27-7; Humoryl; Perenum; 5-(Hydroxymethyl)-3-(m-tolyl)oxazolidin-2-one; Toloxatone [INN]; Delalande 69276; Toloxatonum [INN-Latin]; Toloxatona [INN-Spanish]; 5-(Hydroxymethyl)-3-(3-methylphenyl)-2-oxazolidinone; EINECS 249-522-2; BRN 0527506; 69276 MD; CHEMBL18116; 2-oxazolidinone, 5-(hydroxymethyl)-3-(3-methylphenyl)-; 5-Hydroxymethyl-3-(m-tolyl)-2-oxazolidinone; 5-(Hydroxymethyl)-3-m-tolyl-2-oxazolidinone; Toloxatone (INN); 5-(hydroxymethyl)-3-m-tolyloxazolidin-2-one; 2-Oxazolidinone, 5-hydroxymethyl-3-(m-t

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

207.23

Logarithm of the Partition Coefficient (xlogp)

1.2

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Bioavailability: 56% of drug becomes completely available to its intended biological destination(s) [2]
Clearance: The drug is cleared by the liver [3]
Elimination: 1% of drug is excreted unchanged in the urine [3]
Half-life: The concentration or amount of drug in body reduced by one-half in 1 - 3 hours [3]
Unbound Fraction: The unbound fraction of drug in plasma is 0.49% [4]
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 1.5 L/kg [4]

Chemical Identifiers

Formula: C11H13NO3
IUPAC Name: 5-(hydroxymethyl)-3-(3-methylphenyl)-1,3-oxazolidin-2-one
Canonical SMILES: CC1=CC(=CC=C1)N2CC(OC2=O)CO
InChI: InChI=1S/C11H13NO3/c1-8-3-2-4-9(5-8)12-6-10(7-13)15-11(12)14/h2-5,10,13H,6-7H2,1H3
InChIKey: MXUNKHLAEDCYJL-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 34521
ChEBI ID: CHEBI:156575
CAS Number: 29218-27-7
DrugBank ID: DB09245
TTD ID: D0V3NT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Monoamine oxidase type A (MAO-A)	TT3WG5C	AOFA_HUMAN	Inhibitor	[1]
Monoamine oxidase type B (MAO-B)	TTGP7BY	AOFB_HUMAN	Inhibitor	[5]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Monoamine oxidase type B (MAO-B)	DTT	MAOB	2.65E-02	1.12E-02	0.07
Monoamine oxidase type A (MAO-A)	DTT	MAOA	8.14E-01	0.05	0.1

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Quercetin as the active principle of Hypericum hircinum exerts a selective inhibitory activity against MAO-A: extraction, biological analysis, and ... J Nat Prod. 2006 Jun;69(6):945-9.
2	Critical Evaluation of Human Oral Bioavailability for Pharmaceutical Drugs by Using Various Cheminformatics Approaches
3	[Pharmacokinetics and metabolism of reversible MAO-A inhibitors in the human]. Psychiatr Prax. 1989 Aug;16 Suppl 1:11-7.
4	Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5	3-(1H-Pyrrol-1-yl)-2-oxazolidinones as reversible, highly potent, and selective inhibitors of monoamine oxidase type A. J Med Chem. 2002 Mar 14;45(6):1180-3.