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]
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) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
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
CHEMBL1469
CAS Number
1821-12-1
UNII
T2M58D6LA8
DrugBank ID
DB13455
TTD ID
D0B7CH
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 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]
Molecular Interaction Atlas (MIA) 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.