Details of the Drug

General Information of Drug (ID: DMBHPDW)

Drug Name

Phenylbutyrate

Synonyms

Benzenebutyric acid; Phenyl butanoate; Phenyl butyrate; HDInhib_000004; Butanoic acid, phenyl ester; Butyric acid, phenyl ester; FR-2080; Gamma-Phenylbutyric acid; Omega-Phenylbutanoic acid; GAMMA-PHENYL-BUTYRIC ACID; Butyric acid, 4-phenyl-(8CI); 1-Phenylbutyric acid; 4-PHENYL-BUTANOIC ACID; 4-PHENYLBUTYRIC ACID; 4-Phenylbutanoic acid; 4-phenylbutans; 4-phenylbutyrate

Indication

Disease Entry	ICD 11	Status	REF
Urea cycle disorder	5C50.A	Phase 2	[1]
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ATC Code

N06BX22: Phenylbutyrate

N06BX: Other psychostimulants and nootropics

N06B: PSYCHOSTIMULANTS, AGENTS USED FOR ADHD AND NOOTROPICS

N06: PSYCHOANALEPTICS

N: NERVOUS SYSTEM

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

164.2

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption Cmax: The maximum plasma concentration (Cmax) of drug is 218 mg/L []
Absorption Tmax: The time to maximum plasma concentration (Tmax) is 1 h []
Bioavailability: 78% of drug becomes completely available to its intended biological destination(s) [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 0.77 hours [3]
Metabolism: The drug is metabolized via the liver []
Vd: The volume of distribution (Vd) of drug is 0.2 L/kg []

Chemical Identifiers

Formula: C10H12O2
IUPAC Name: 4-phenylbutanoic acid
Canonical SMILES: C1=CC=C(C=C1)CCCC(=O)O
InChI: InChI=1S/C10H12O2/c11-10(12)8-4-7-9-5-2-1-3-6-9/h1-3,5-6H,4,7-8H2,(H,11,12)
InChIKey: OBKXEAXTFZPCHS-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 4775
ChEBI ID: CHEBI:41500
CAS Number: 1821-12-1
UNII: T2M58D6LA8
DrugBank ID: DB13455
TTD ID: D0B7CH

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Gamma-aminobutyric acid receptor (GAR)	TTNJYV2	NOUNIPROTAC	Agonist	[4]
Histone deacetylase 1 (HDAC1)	TT6R7JZ	HDAC1_HUMAN	Inhibitor	[4]
Sodium channel unspecific (NaC)	TTRK8B9	NOUNIPROTAC	Blocker	[4]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 8480).
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	Emerging disease-modifying therapies for the treatment of motor neuron disease/amyotropic lateral sclerosis. Expert Opin Emerg Drugs. 2007 May;12(2):229-52.