EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	TSQ6U39Q3G
EPA CompTox	DTXSID8040983

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

TSQ6U39Q3G

EPA CompTox

DTXSID8040983


InChI Key	HHIYCLHBCGALTP-JCMHNJIXSA-N
Smiles	COc1cc(NC(C)CCCNC(C)=C2/CCOC2=O)c3ncccc3c1
InChI	InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,18,24H,4,6,8-9,11H2,1-3H3/b22-15-

InChI Key

HHIYCLHBCGALTP-JCMHNJIXSA-N

Smiles

COc1cc(NC(C)CCCNC(C)=C2/CCOC2=O)c3ncccc3c1

InChI

InChI=1S/C21H27N3O3/c1-14(6-4-9-22-15(2)18-8-11-27-21(18)25)24-19-13-17(26-3)12-16-7-5-10-23-20(16)19/h5,7,10,12-14,18,24H,4,6,8-9,11H2,1-3H3/b22-15-

Property Name	Value
Molecular Formula	C21H27N3O3
Molecular Weight	369.21
AlogP	3.85
Hydrogen Bond Acceptor	6.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	8.0
Polar Surface Area	72.81
Heavy Atoms	27.0

Property Name

Value

Molecular Formula

C21H27N3O3

Molecular Weight

369.21

AlogP

3.85

Hydrogen Bond Acceptor

6.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

8.0

Polar Surface Area

72.81

Heavy Atoms

27.0

Resources	Reference
CAS NUMBER	79781-00-3
NORMAN SUSDAT
FDA SRS	TSQ6U39Q3G

Resources

Reference

CAS NUMBER

79781-00-3

NORMAN SUSDAT

FDA SRS

TSQ6U39Q3G

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

BULAQUINE

Structure

Physicochemical Descriptors

Cross References