EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	J02058ABVE
EPA CompTox	DTXSID40883152

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

J02058ABVE

EPA CompTox

DTXSID40883152


InChI Key	AKECVTZKFLPFPA-AZXRADLDSA-N
Smiles	C[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(=O)C=C[C@]34C)[C@@H]1CCC2=O
InChI	InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-14,20H,5-7,9H2,1-2H3/t11-,12-,13-,14?,18+,19-/m0/s1

InChI Key

AKECVTZKFLPFPA-AZXRADLDSA-N

Smiles

C[C@]12CC[C@H]3[C@@H](C=CC4=C(N)C(=O)C=C[C@]34C)[C@@H]1CCC2=O

InChI

InChI=1S/C19H23NO2/c1-18-10-8-15(21)17(20)14(18)4-3-11-12-5-6-16(22)19(12,2)9-7-13(11)18/h3-4,8,10-14,20H,5-7,9H2,1-2H3/t11-,12-,13-,14?,18+,19-/m0/s1

Property Name	Value
Molecular Formula	C19H23N1O2
Molecular Weight	297.17
AlogP	3.35
Hydrogen Bond Acceptor	3.0
Hydrogen Bond Donor	1.0
Polar Surface Area	57.99
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C19H23N1O2

Molecular Weight

297.17

AlogP

3.35

Hydrogen Bond Acceptor

3.0

Hydrogen Bond Donor

1.0

Polar Surface Area

57.99

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	105051-87-4
NORMAN SUSDAT
FDA SRS	J02058ABVE

Resources

Reference

CAS NUMBER

105051-87-4

NORMAN SUSDAT

FDA SRS

J02058ABVE

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

MINAMESTANE

Structure

Physicochemical Descriptors

Cross References