Details of the Drug

General Information of Drug (ID: DMGRZW2)

Drug Name
Betaine
Synonyms Cystadane
Indication
Disease Entry ICD 11 Status REF
Inborn error of metabolism 5C50-5C59 Approved [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 117.15
Topological Polar Surface Area (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 [3]
BDDCS Class
Biopharmaceutics Drug Disposition Classification System (BDDCS) Class 1: high solubility and high permeability [4]
Clearance
The clearance of drug is 84 mL/h/kg [5]
Half-life
The concentration or amount of drug in body reduced by one-half in 14 hours [6]
Vd
The volume of distribution (Vd) of drug is 1.3 L/kg [5]
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
CHEBI:17750
CAS Number
107-43-7
DrugBank ID
DB06756
TTD ID
D0XB8P
VARIDT ID
DR00314

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 [7]
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: 4550).
2 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
3 FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
4 BDDCS predictions, self-correcting aspects of BDDCS assignments, BDDCS assignment corrections, and classification for more than 175 additional drugs
5 An FDA phase I clinical trial of quinacrine sterilization (QS). Int J Gynaecol Obstet. 2003 Oct;83 Suppl 2:S45-9.
6 Trend Analysis of a Database of Intravenous Pharmacokinetic Parameters in Humans for 1352 Drug Compounds
7 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.
8 The Transporter Classification Database (TCDB): recent advances. Nucleic Acids Res. 2016 Jan 4;44(D1):D372-9. (ID: 2.A.22.3.1)
9 Interpreting metabolomic profiles using unbiased pathway models. PLoS Comput Biol. 2010 Feb 26;6(2):e1000692.