EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	IXD7FX556R

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

IXD7FX556R


InChI Key	OSRMGAHKSUHZOH-UHFFFAOYSA-N
Smiles	O=C1C=2C=CC=CC2C(NC3=CC=C(OCCN4CCCCC4)C=C3)N1C
InChI	InChI=1/C22H27N3O2/c1-24-21(19-7-3-4-8-20(19)22(24)26)23-17-9-11-18(12-10-17)27-16-15-25-13-5-2-6-14-25/h3-4,7-12,21,23H,2,5-6,13-16H2,1H3

InChI Key

OSRMGAHKSUHZOH-UHFFFAOYSA-N

Smiles

O=C1C=2C=CC=CC2C(NC3=CC=C(OCCN4CCCCC4)C=C3)N1C

InChI

InChI=1/C22H27N3O2/c1-24-21(19-7-3-4-8-20(19)22(24)26)23-17-9-11-18(12-10-17)27-16-15-25-13-5-2-6-14-25/h3-4,7-12,21,23H,2,5-6,13-16H2,1H3

Property Name	Value
Molecular Formula	C22H27N3O2
Molecular Weight	365.21
AlogP	3.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	6.0
Polar Surface Area	44.81
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C22H27N3O2

Molecular Weight

365.21

AlogP

3.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

6.0

Polar Surface Area

44.81

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	21590-91-0
NORMAN SUSDAT
FDA SRS	IXD7FX556R
PubChem	65699

Resources

Reference

CAS NUMBER

21590-91-0

NORMAN SUSDAT

FDA SRS

IXD7FX556R

PubChem

65699

EcoDrug+ was developed under the PREMIER 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 EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

OMIDOLINE

Structure

Physicochemical Descriptors

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