EcoDrugPlus


Synonyms	CS-670 Pelubiprofen RS-2131
Status
Molecule Category	UNKNOWN
UNII	1619C79FVJ
EPA CompTox	DTXSID2048795

Synonyms

CS-670

Pelubiprofen

RS-2131

Status

Molecule Category

UNKNOWN

UNII

1619C79FVJ

EPA CompTox

DTXSID2048795


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


InChI Key	AUZUGWXLBGZUPP-GXDHUFHOSA-N
Smiles	CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1
InChI	InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+

InChI Key

AUZUGWXLBGZUPP-GXDHUFHOSA-N

Smiles

CC(C(=O)O)c1ccc(/C=C2\CCCCC2=O)cc1

InChI

InChI=1S/C16H18O3/c1-11(16(18)19)13-8-6-12(7-9-13)10-14-4-2-3-5-15(14)17/h6-11H,2-5H2,1H3,(H,18,19)/b14-10+

Property Name	Value
Molecular Formula	C16H18O3
Molecular Weight	258.32
AlogP	3.4
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	54.37
Molecular species	ACID
Aromatic Rings	1.0
Heavy Atoms	19.0

Property Name

Value

Molecular Formula

C16H18O3

Molecular Weight

258.32

AlogP

3.4

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

54.37

Molecular species

ACID

Aromatic Rings

1.0

Heavy Atoms

19.0

Resources	Reference
ChEMBL	CHEMBL69308
DrugBank	DB12150
FDA SRS	1619C79FVJ
Guide to Pharmacology	9876
PubChem	5282203
SureChEMBL	SCHEMBL188062

Resources

Reference

ChEMBL

CHEMBL69308

DrugBank

DB12150

FDA SRS

1619C79FVJ

Guide to Pharmacology

9876

PubChem

5282203

SureChEMBL

SCHEMBL188062


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).

PELUBIPROFEN

Structure

Physicochemical Descriptors

Cross References