EcoDrugPlus


Synonyms	Isometheptene Isonyl Octanil
Status
Molecule Category	Free-form
ATC	A03AX10
UNII	Y7L24THH6T
EPA CompTox	DTXSID9023172

Synonyms

Isometheptene

Isonyl

Octanil

Status

Molecule Category

Free-form

ATC

A03AX10

UNII

Y7L24THH6T

EPA CompTox

DTXSID9023172


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


InChI Key	XVQUOJBERHHONY-UHFFFAOYSA-N
Smiles	CNC(C)CCC=C(C)C
InChI	InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3

InChI Key

XVQUOJBERHHONY-UHFFFAOYSA-N

Smiles

CNC(C)CCC=C(C)C

InChI

InChI=1S/C9H19N/c1-8(2)6-5-7-9(3)10-4/h6,9-10H,5,7H2,1-4H3

Property Name	Value
Molecular Formula	C9H19N
Molecular Weight	141.26
AlogP	2.34
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	12.03
Molecular species	BASE
Aromatic Rings	0.0
Heavy Atoms	10.0

Property Name

Value

Molecular Formula

C9H19N

Molecular Weight

141.26

AlogP

2.34

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

12.03

Molecular species

BASE

Aromatic Rings

0.0

Heavy Atoms

10.0

Resources	Reference
ChEBI	134765
ChEMBL	CHEMBL1697841
DrugBank	DB06706
DrugCentral	1496
FDA SRS	Y7L24THH6T
Human Metabolome Database	HMDB0015651
PharmGKB	PA165958379
PubChem	22297
SureChEMBL	SCHEMBL148619

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

PharmGKB

PubChem

SureChEMBL


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).

ISOMETHEPTENE

Structure

Physicochemical Descriptors

Cross References