Details of the Drug

General Information of Drug (ID: DMGRZW2)

Drug Name
Betaine
Synonyms Cystadane
Indication
Disease Entry ICD 11 Status REF
Cystitis GC00 Approved [1]
Homocystinuria 5C50.B Approved [1]
Inborn error of metabolism 5C50-5C59 Approved [2]
Affected Organisms
Humans and other mammals
ATC Code
A16AA06: Betaine
A16AA: Amino acids and derivatives
A16A: OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A16: OTHER ALIMENTARY TRACT AND METABOLISM PRODUCTS
A: ALIMENTARY TRACT AND METABOLISM
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 117.15
Logarithm of the Partition Coefficient (xlogp) 0.5
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
ADMET Property
Absorption Tmax
The time to maximum plasma concentration (Tmax) is 0.9 +/- 0.3 h []
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [3]
Clearance
The clearance of drug is 84 mL/h/kg []
Half-life
The concentration or amount of drug in body reduced by one-half in 14 hours [4]
Vd
The volume of distribution (Vd) of drug is 1.3 L/kg []
Chemical Identifiers
Formula
C5H11NO2
IUPAC Name
2-(trimethylazaniumyl)acetate
Canonical SMILES
C[N+](C)(C)CC(=O)[O-]
InChI
InChI=1S/C5H11NO2/c1-6(2,3)4-5(7)8/h4H2,1-3H3
InChIKey
KWIUHFFTVRNATP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
247
ChEBI ID
CHEMBL17750
CAS Number
107-43-7
UNII
3SCV180C9W
DrugBank ID
DB06756
TTD ID
D0XB8P
VARIDT ID
DR00314
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Molecular Interaction Atlas of This Drug


Drug Transporter (DTP)
DTP Name DTP ID UniProt ID MOA REF
Na(+)/Cl(-) betaine/GABA transporter (SLC6A12) DTBPTJF S6A12_HUMAN Substrate [5]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Betaine--homocysteine S-methyltransferase 1 (BHMT) OTYB6PXZ BHMT1_HUMAN Regulation of Drug Effects [6]
E3 ubiquitin-protein ligase MARCHF6 (MARCHF6) OTBTA03N MARH6_HUMAN Protein Interaction/Cellular Processes [7]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Betaine FDA Label
2 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: 4550).
3 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
4 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
5 Deletion of the betaine-GABA transporter (BGT1; slc6a12) gene does not affect seizure thresholds of adult mice. Epilepsy Res. 2011 Jun;95(1-2):70-81.
6 Betaine-homocysteine S-methyltransferase-2 is an S-methylmethionine-homocysteine methyltransferase. J Biol Chem. 2008 Apr 4;283(14):8939-45. doi: 10.1074/jbc.M710449200. Epub 2008 Jan 29.
7 Cholesterol increases protein levels of the E3 ligase MARCH6 and thereby stimulates protein degradation. J Biol Chem. 2019 Feb 15;294(7):2436-2448. doi: 10.1074/jbc.RA118.005069. Epub 2018 Dec 13.