EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	3W7L15V40W

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

3W7L15V40W


InChI Key	VGXACJMXDYPFDB-SXMMONRFSA-N
Smiles	C[S@@](=O)CC[C@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c3ccccc3
InChI	InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19+,25+/m0/s1

InChI Key

VGXACJMXDYPFDB-SXMMONRFSA-N

Smiles

C[S@@](=O)CC[C@](CO)(C(=O)O[C@H]1CN2CCC1CC2)c3ccccc3

InChI

InChI=1S/C19H27NO4S/c1-25(23)12-9-19(14-21,16-5-3-2-4-6-16)18(22)24-17-13-20-10-7-15(17)8-11-20/h2-6,15,17,21H,7-14H2,1H3/t17-,19+,25+/m0/s1

Property Name	Value
Molecular Formula	C19H27N1O4S1
Molecular Weight	365.17
AlogP	1.32
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	7.0
Polar Surface Area	66.84
Heavy Atoms	25.0

Property Name

Value

Molecular Formula

C19H27N1O4S1

Molecular Weight

365.17

AlogP

1.32

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

7.0

Polar Surface Area

66.84

Heavy Atoms

25.0

Resources	Reference
CAS NUMBER	149926-91-0
NORMAN SUSDAT
FDA SRS	3W7L15V40W

Resources

Reference

CAS NUMBER

149926-91-0

NORMAN SUSDAT

FDA SRS

3W7L15V40W

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

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Structure

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