EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	94JPL25DUK
EPA CompTox	DTXSID40868540

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

94JPL25DUK

EPA CompTox

DTXSID40868540


InChI Key	BFXRCMJRKTUNIQ-UHFFFAOYSA-N
Smiles	CC(C)COCC(COC(C)(C#C)c1ccccc1)N2CCCC2
InChI	InChI=1S/C21H31NO2/c1-5-21(4,19-11-7-6-8-12-19)24-17-20(16-23-15-18(2)3)22-13-9-10-14-22/h1,6-8,11-12,18,20H,9-10,13-17H2,2-4H3

InChI Key

BFXRCMJRKTUNIQ-UHFFFAOYSA-N

Smiles

CC(C)COCC(COC(C)(C#C)c1ccccc1)N2CCCC2

InChI

InChI=1S/C21H31NO2/c1-5-21(4,19-11-7-6-8-12-19)24-17-20(16-23-15-18(2)3)22-13-9-10-14-22/h1,6-8,11-12,18,20H,9-10,13-17H2,2-4H3

Property Name	Value
Molecular Formula	C21H31N1O2
Molecular Weight	329.24
AlogP	3.69
Hydrogen Bond Acceptor	3.0
Number of Rotational Bond	9.0
Polar Surface Area	21.7
Heavy Atoms	24.0

Property Name

Value

Molecular Formula

C21H31N1O2

Molecular Weight

329.24

AlogP

3.69

Hydrogen Bond Acceptor

3.0

Number of Rotational Bond

9.0

Polar Surface Area

21.7

Heavy Atoms

24.0

Resources	Reference
CAS NUMBER	79700-63-3
NORMAN SUSDAT
FDA SRS	94JPL25DUK

Resources

Reference

CAS NUMBER

79700-63-3

NORMAN SUSDAT

FDA SRS

94JPL25DUK

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, Volume 54, Issue D1, 6 January 2026, Pages D1397–D1404, https://doi.org/10.1093/nar/gkaf1251

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

Last update: Monday, 3 November 2025

FRONEPIDIL

Structure

Physicochemical Descriptors

Cross References