EcoDrugPlus


Synonyms	NSC-289336 Pulmadil Pulmadil-auto R 798 R-798 Rimiterol hbr Rimiterol hydrobromide WG-253
Status
Molecule Category	Salt-form
UNII	I29DRR8S3R

Synonyms

NSC-289336

Pulmadil

Pulmadil-auto

R 798

R-798

Rimiterol hbr

Rimiterol hydrobromide

WG-253

Status

Molecule Category

Salt-form

UNII

I29DRR8S3R


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


InChI Key	QPYZEEKXUYXZBK-UHFFFAOYSA-N
Smiles	Br.Oc1ccc(C(O)C2CCCCN2)cc1O
InChI	InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H

InChI Key

QPYZEEKXUYXZBK-UHFFFAOYSA-N

Smiles

Br.Oc1ccc(C(O)C2CCCCN2)cc1O

InChI

InChI=1S/C12H17NO3.BrH/c14-10-5-4-8(7-11(10)15)12(16)9-3-1-2-6-13-9;/h4-5,7,9,12-16H,1-3,6H2;1H

Property Name	Value
Molecular Formula	C12H18BrNO3
Molecular Weight	304.18
AlogP	1.27
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	4.0
Number of Rotational Bond	2.0
Polar Surface Area	72.72
Molecular species	BASE
Aromatic Rings	1.0
Heavy Atoms	16.0

Property Name

Value

Molecular Formula

C12H18BrNO3

Molecular Weight

304.18

AlogP

1.27

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

4.0

Number of Rotational Bond

2.0

Polar Surface Area

72.72

Molecular species

BASE

Aromatic Rings

1.0

Heavy Atoms

16.0

Resources	Reference
ChEMBL	CHEMBL2000813
FDA SRS	I29DRR8S3R
PubChem	70685132

Resources

Reference

ChEMBL

CHEMBL2000813

FDA SRS

I29DRR8S3R

PubChem

70685132


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).

RIMITEROL HYDROBROMIDE

Structure

Physicochemical Descriptors

Cross References