Details of the Drug

General Information of Drug (ID: DMVW7N3)

Drug Name

taurine

Synonyms

taurine; 2-aminoethanesulfonic acid; 107-35-7; tauphon; L-Taurine; Ethanesulfonic acid, 2-amino-; 2-Aminoethylsulfonic acid; O-Due; 2-Sulfoethylamine; taufon; Aminoethanesulfonic acid; aminoethylsulfonic acid; beta-Aminoethylsulfonic acid; 2-aminoethane-1-sulfonic acid; Taurinum [Latin]; Taurina [Spanish]; Taurine [INN]; FEMA No. 3813; CCRIS 4721; UNII-1EQV5MLY3D; NCI-C60606; AI3-18307; NSC32428; EINECS 203-483-8; NSC 32428; 1EQV5MLY3D; .beta.-Aminoethylsulfonic acid; 1-Aminoethane-2-sulfonic acid; CHEBI:15891

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Affected Organisms

Humans and other mammals

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 1

Molecular Weight (mw)

125.15

Logarithm of the Partition Coefficient (xlogp)

-4.1

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption AUC: The area under the plot of plasma concentration (AUC) of drug is 89-3452 mcgmin/L [2]
Absorption Tmax: The time to maximum plasma concentration (Tmax) is 15 min [2]
Clearance: The clearance of drug is 14-34.4 L/h [2]
Half-life: The concentration or amount of drug in body reduced by one-half in 0.7 - 1.4 hours [3]
Metabolism: The drug is metabolized via the diverse organisms to form different types of metabolites derived from the original form of taurine [4]
Vd: The volume of distribution (Vd) of drug is 0.299-0.353 L/kg [2]

Chemical Identifiers

Formula: C2H7NO3S
IUPAC Name: 2-aminoethanesulfonic acid
Canonical SMILES: C(CS(=O)(=O)O)N
InChI: InChI=1S/C2H7NO3S/c3-1-2-7(4,5)6/h1-3H2,(H,4,5,6)
InChIKey: XOAAWQZATWQOTB-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 1123
ChEBI ID: CHEBI:15891
CAS Number: 107-35-7
UNII: 1EQV5MLY3D
DrugBank ID: DB01956
TTD ID: D0C6IE
VARIDT ID: DR00167
INTEDE ID: DR1534

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Glycine receptor (GlyR)	TTZ8EM9	GLRA1_HUMAN ; GLRA2_HUMAN ; GLRA3_HUMAN ; GLRA4_HUMAN ; GLRB_HUMAN	Agonist	[5]

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Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
Sodium- and chloride-dependent taurine transporter (SLC6A6)	DTHWCVA	SC6A6_HUMAN	Substrate	[6]

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Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Transglutaminase Y (TGM6)	DEUWCVD	TGM3L_HUMAN	Substrate	[7]
Bile acid-CoA thioesterase (BAAT)	DERA3OF	BAAT_HUMAN	Substrate	[8]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Adenosine receptor A2a (ADORA2A)	OTVRBZ0I	AA2AR_HUMAN	Gene/Protein Processing	[9]
Adenylyl cyclase-associated protein 2 (CAP2)	OTC1WFNO	CAP2_HUMAN	Gene/Protein Processing	[9]
Alpha-1B adrenergic receptor (ADRA1B)	OTSAYAFD	ADA1B_HUMAN	Gene/Protein Processing	[9]
Angiopoietin-1 receptor (TEK)	OT78YN57	TIE2_HUMAN	Gene/Protein Processing	[9]
Arf-GAP with dual PH domain-containing protein 2 (ADAP2)	OTGQ8UH7	ADAP2_HUMAN	Gene/Protein Processing	[9]
BH3-interacting domain death agonist (BID)	OTOSHSHU	BID_HUMAN	Gene/Protein Processing	[9]
Bone morphogenetic protein receptor type-2 (BMPR2)	OTM9W547	BMPR2_HUMAN	Gene/Protein Processing	[9]
C-X-C chemokine receptor type 3 (CXCR3)	OTIGS220	CXCR3_HUMAN	Gene/Protein Processing	[9]
cAMP-dependent protein kinase type II-beta regulatory subunit (PRKAR2B)	OTZEXEFH	KAP3_HUMAN	Gene/Protein Processing	[9]
Cell cycle checkpoint control protein RAD9A (RAD9A)	OTJ3AJQU	RAD9A_HUMAN	Gene/Protein Processing	[9]

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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: 2379).
2	Nielsen CU, Bjerg M, Ulaganathan N, Holm R: Oral and intravenous pharmacokinetics of taurine in sprague-dawley rats: the influence of dose and the possible involvement of the proton-coupled amino acid transporter, PAT1, in oral taurine absorption. Physiol Rep. 2017 Oct;5(19). pii: 5/19/e13467. doi: 10.14814/phy2.13467. Epub 2017 Oct 16.
3	Pharmacokinetics of oral taurine in healthy volunteers. J Amino Acids. 2010;2010:346237. doi: 10.4061/2010/346237. Epub 2010 Jun 29.
4	KEGG metabolism
5	Identification of intracellular and extracellular domains mediating signal transduction in the inhibitory glycine receptor chloride channel. EMBO J. 1997 Jan 2;16(1):110-20.
6	Astrocytic -aminobutyric acid (GABA) transporters mediate guanidinoacetate transport in rat brain. 2018 Feb;113:1-7.
7	KEGG: new perspectives on genomes, pathways, diseases and drugs. Nucleic Acids Res. 2017 Jan 4;45(D1):D353-D361. (pathway:hsa00430)
8	Bile acid coenzyme A: amino acid N-acyltransferase in the amino acid conjugation of bile acids. Methods Enzymol. 2005;400:374-94.
9	Taurine-responsive genes related to signal transduction as identified by cDNA microarray analyses of HepG2 cells. J Med Food. 2006 Spring;9(1):33-41. doi: 10.1089/jmf.2006.9.33.