EcoDrugPlus


Synonyms	Beta-butoxyethyl nicotinate Butoxyethyl nicotinate Nicoboxil
Status
Molecule Category	UNKNOWN
UNII	GSD5B9US0W
EPA CompTox	DTXSID4057635

Synonyms

Beta-butoxyethyl nicotinate

Butoxyethyl nicotinate

Nicoboxil

Status

Molecule Category

UNKNOWN

UNII

GSD5B9US0W

EPA CompTox

DTXSID4057635


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


InChI Key	IZJRISIINLJVBU-UHFFFAOYSA-N
Smiles	CCCCOCCOC(=O)c1cccnc1
InChI	InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

InChI Key

IZJRISIINLJVBU-UHFFFAOYSA-N

Smiles

CCCCOCCOC(=O)c1cccnc1

InChI

InChI=1S/C12H17NO3/c1-2-3-7-15-8-9-16-12(14)11-5-4-6-13-10-11/h4-6,10H,2-3,7-9H2,1H3

Property Name	Value
Molecular Formula	C12H17NO3
Molecular Weight	223.27
AlogP	2.06
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	0.0
Number of Rotational Bond	7.0
Polar Surface Area	48.42
Molecular species	NEUTRAL
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H17NO3

Molecular Weight

223.27

AlogP

2.06

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

0.0

Number of Rotational Bond

7.0

Polar Surface Area

48.42

Molecular species

NEUTRAL

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
ChEBI	32322
ChEMBL	CHEMBL2105161
DrugBank	DB12911
FDA SRS	GSD5B9US0W
KEGG	C13138
PubChem	14866
SureChEMBL	SCHEMBL288321
ZINC	ZINC000002020020

Resources

Reference

ChEBI

ChEMBL

DrugBank

FDA SRS

KEGG

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).

NICOBOXIL

Structure

Physicochemical Descriptors

Cross References