EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	AV0X7V6CSE
EPA CompTox	DTXSID1046639

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

AV0X7V6CSE

EPA CompTox

DTXSID1046639


InChI Key	BCQTVJKBTWGHCX-UHFFFAOYSA-N
Smiles	Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2
InChI	InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)

InChI Key

BCQTVJKBTWGHCX-UHFFFAOYSA-N

Smiles

Cc1cccc(C)c1NC(=O)CC12CCCN1CCC2

InChI

InChI=1S/C17H24N2O/c1-13-6-3-7-14(2)16(13)18-15(20)12-17-8-4-10-19(17)11-5-9-17/h3,6-7H,4-5,8-12H2,1-2H3,(H,18,20)

Property Name	Value
Molecular Formula	C17H24N2O
Molecular Weight	272.19
AlogP	3.91
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	35.83
Heavy Atoms	20.0

Property Name

Value

Molecular Formula

C17H24N2O

Molecular Weight

272.19

AlogP

3.91

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

35.83

Heavy Atoms

20.0

Resources	Reference
CAS NUMBER	88069-67-4
NORMAN SUSDAT
FDA SRS	AV0X7V6CSE
PubChem	4820

Resources

Reference

CAS NUMBER

88069-67-4

NORMAN SUSDAT

FDA SRS

AV0X7V6CSE

PubChem

4820

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

PILSICAINIDE

Structure

Physicochemical Descriptors

Cross References