EcoDrugPlus


Synonyms	Acamprosate
Status
Molecule Category	Free-form
ATC	N07BB03
UNII	N4K14YGM3J
EPA CompTox	DTXSID3044259

Synonyms

Acamprosate

Status

Molecule Category

Free-form

ATC

N07BB03

UNII

N4K14YGM3J

EPA CompTox

DTXSID3044259


Active Pharmaceutical Ingredients Bioactive chemicals	Exact Similarity SubStructure	Threshold (%) >= 70


InChI Key	AFCGFAGUEYAMAO-UHFFFAOYSA-N
Smiles	CC(=O)NCCCS(=O)(=O)O
InChI	InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

InChI Key

AFCGFAGUEYAMAO-UHFFFAOYSA-N

Smiles

CC(=O)NCCCS(=O)(=O)O

InChI

InChI=1S/C5H11NO4S/c1-5(7)6-3-2-4-11(8,9)10/h2-4H2,1H3,(H,6,7)(H,8,9,10)

Property Name	Value
Molecular Formula	C5H11NO4S
Molecular Weight	181.21
AlogP	-0.6
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	2.0
Number of Rotational Bond	4.0
Polar Surface Area	83.47
Molecular species	ACID
Aromatic Rings	0.0
Heavy Atoms	11.0

Property Name

Value

Molecular Formula

C5H11NO4S

Molecular Weight

181.21

AlogP

-0.6

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

2.0

Number of Rotational Bond

4.0

Polar Surface Area

83.47

Molecular species

ACID

Aromatic Rings

0.0

Heavy Atoms

11.0

Resources	Reference
ChEBI	51041
ChEMBL	CHEMBL1201293
DrugBank	DB00659
DrugCentral	38
FDA SRS	N4K14YGM3J
Human Metabolome Database	HMDB0014797
Guide to Pharmacology	7106
PharmGKB	PA10344
PubChem	71158
SureChEMBL	SCHEMBL41983
ZINC	ZINC000001554588

Resources

Reference

ChEBI

51041

ChEMBL

CHEMBL1201293

DrugBank

DB00659

DrugCentral

FDA SRS

N4K14YGM3J

Human Metabolome Database

HMDB0014797

Guide to Pharmacology

PharmGKB

PubChem

SureChEMBL

ZINC


PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains. Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

PREMIER has received funding from the Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information this manuscript contains.

Elements of the website have been developed under projects PREMIER and the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT is thanked for providing computational resources. Content of the website is provided without guarantee for correctness. Data has been collected and integrated from multiple public sources, for the largest: FDA, HUGO Gene Nomenclature Committee, ChEMBL, IUPHAR/BPS guide to pharmacology, Reactome, UniProt, and Ensembl. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

ACAMPROSATE

Structure

Physicochemical Descriptors

Cross References