EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	674PB4BFT4
EPA CompTox	DTXSID10647203

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

674PB4BFT4

EPA CompTox

DTXSID10647203


InChI Key	WYZQBEQQQKCTHM-UHFFFAOYSA-N
Smiles	CC1(C(C1(C)C)C(=O)C2=CNC3=CC=CC=C32)C
InChI	InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3

InChI Key

WYZQBEQQQKCTHM-UHFFFAOYSA-N

Smiles

CC1(C(C1(C)C)C(=O)C2=CNC3=CC=CC=C32)C

InChI

InChI=1S/C16H19NO/c1-15(2)14(16(15,3)4)13(18)11-9-17-12-8-6-5-7-10(11)12/h5-9,14,17H,1-4H3

Property Name	Value
Molecular Formula	C16H19N1O1
Molecular Weight	241.15
AlogP	4.03
Hydrogen Bond Acceptor	1.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	2.0
Polar Surface Area	32.86
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C16H19N1O1

Molecular Weight

241.15

AlogP

4.03

Hydrogen Bond Acceptor

1.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

2.0

Polar Surface Area

32.86

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	895152-66-6
NORMAN SUSDAT
FDA SRS	674PB4BFT4
PubChem	24756409
ChemSpider	24748002.0

Resources

Reference

CAS NUMBER

895152-66-6

NORMAN SUSDAT

FDA SRS

674PB4BFT4

PubChem

24756409

ChemSpider

24748002.0

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...

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Last update: Monday, 3 November 2025

(1H-INDOL-3-YL)(2,2,3,3-TETRAMETHYLCYCLOPROPYL)METHANONE

Structure

Physicochemical Descriptors

Cross References