EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	GFK50B8Y78

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

GFK50B8Y78


InChI Key	URCIJDUOBBSMII-UHFFFAOYSA-N
Smiles	CC(COc1ccccc1)NC(C)Cc2ccccc2
InChI	InChI=1/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3

InChI Key

URCIJDUOBBSMII-UHFFFAOYSA-N

Smiles

CC(COc1ccccc1)NC(C)Cc2ccccc2

InChI

InChI=1/C18H23NO/c1-15(13-17-9-5-3-6-10-17)19-16(2)14-20-18-11-7-4-8-12-18/h3-12,15-16,19H,13-14H2,1-2H3

Property Name	Value
Molecular Formula	C18H23NO
Molecular Weight	269.18
AlogP	3.67
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	21.26
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C18H23NO

Molecular Weight

269.18

AlogP

3.67

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

21.26

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	22232-57-1
NORMAN SUSDAT
FDA SRS	GFK50B8Y78

Resources

Reference

CAS NUMBER

22232-57-1

NORMAN SUSDAT

FDA SRS

GFK50B8Y78

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

RACEFEMINE

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Physicochemical Descriptors

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