EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	157NY06G9T
EPA CompTox	DTXSID00162394

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

157NY06G9T

EPA CompTox

DTXSID00162394


InChI Key	SBEOBYJLAQKTQX-UHFFFAOYSA-N
Smiles	CC(C)NC1CCC(CC1)(c1ccccc1)c1ccccc1
InChI	InChI=1S/C21H27N/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3

InChI Key

SBEOBYJLAQKTQX-UHFFFAOYSA-N

Smiles

CC(C)NC1CCC(CC1)(c1ccccc1)c1ccccc1

InChI

InChI=1S/C21H27N/c1-17(2)22-20-13-15-21(16-14-20,18-9-5-3-6-10-18)19-11-7-4-8-12-19/h3-12,17,20,22H,13-16H2,1-2H3

Property Name	Value
Molecular Formula	C21H27N1
Molecular Weight	293.21
AlogP	4.91
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	4.0
Polar Surface Area	12.03
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H27N1

Molecular Weight

293.21

AlogP

4.91

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

4.0

Polar Surface Area

12.03

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	14334-40-8
NORMAN SUSDAT
FDA SRS	157NY06G9T
PubChem	71681
ChemSpider	64735.0

Resources

Reference

CAS NUMBER

14334-40-8

NORMAN SUSDAT

FDA SRS

157NY06G9T

PubChem

71681

ChemSpider

64735.0

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...

This work is licensed under Creative Commons Attribution-ShareAlike 4.0 International License

Last update: Monday, 3 November 2025

PRAMIVERINE

Structure

Physicochemical Descriptors

Cross References