EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	W9F9H8GXWR
EPA CompTox	DTXSID00184556

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

W9F9H8GXWR

EPA CompTox

DTXSID00184556


InChI Key	PYVFWTPEBMRKSR-UHFFFAOYSA-N
Smiles	Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2
InChI	InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

InChI Key

PYVFWTPEBMRKSR-UHFFFAOYSA-N

Smiles

Cn1c(C#N)ccc1-c1ccc2c(c1)C(C)(C)OC(=S)N2

InChI

InChI=1S/C16H15N3OS/c1-16(2)12-8-10(4-6-13(12)18-15(21)20-16)14-7-5-11(9-17)19(14)3/h4-8H,1-3H3,(H,18,21)

Property Name	Value
Molecular Formula	C16H15N3OS
Molecular Weight	297.09
AlogP	3.75
Hydrogen Bond Acceptor	4.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	1.0
Polar Surface Area	50.31
Heavy Atoms	21.0

Property Name

Value

Molecular Formula

C16H15N3OS

Molecular Weight

297.09

AlogP

3.75

Hydrogen Bond Acceptor

4.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

1.0

Polar Surface Area

50.31

Heavy Atoms

21.0

Resources	Reference
CAS NUMBER	304853-42-7
NORMAN SUSDAT
FDA SRS	W9F9H8GXWR
PubChem	4369524

Resources

Reference

CAS NUMBER

304853-42-7

NORMAN SUSDAT

FDA SRS

W9F9H8GXWR

PubChem

4369524

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

Physicochemical Descriptors

Cross References