EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	V6FL6O5GR7
EPA CompTox	DTXSID60159386

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

V6FL6O5GR7

EPA CompTox

DTXSID60159386


InChI Key	PSPGQHXMUKWNDI-UHFFFAOYSA-N
Smiles	CC1=C(C)C2=C(NC(=O)CN3CCCC3=O)C3=C(CCCC3)N=C2O1
InChI	InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)

InChI Key

PSPGQHXMUKWNDI-UHFFFAOYSA-N

Smiles

CC1=C(C)C2=C(NC(=O)CN3CCCC3=O)C3=C(CCCC3)N=C2O1

InChI

InChI=1S/C19H23N3O3/c1-11-12(2)25-19-17(11)18(13-6-3-4-7-14(13)20-19)21-15(23)10-22-9-5-8-16(22)24/h3-10H2,1-2H3,(H,20,21,23)

Property Name	Value
Molecular Formula	C19H23N3O3
Molecular Weight	341.17
AlogP	3.53
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	78.93
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H23N3O3

Molecular Weight

341.17

AlogP

3.53

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

78.93

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	135463-81-9
NORMAN SUSDAT
FDA SRS	V6FL6O5GR7

Resources

Reference

CAS NUMBER

135463-81-9

NORMAN SUSDAT

FDA SRS

V6FL6O5GR7

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

COLURACETAM

Structure

Physicochemical Descriptors

Cross References