EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	9PTP4FOI9E
EPA CompTox	DTXSID50144706

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

9PTP4FOI9E

EPA CompTox

DTXSID50144706


InChI Key	FFBDFADSZUINTG-UHFFFAOYSA-N
Smiles	CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O
InChI	InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

InChI Key

FFBDFADSZUINTG-UHFFFAOYSA-N

Smiles

CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(CCC)c1=O

InChI

InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)

Property Name	Value
Molecular Formula	C16H24N4O2
Molecular Weight	304.19
AlogP	2.36
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	5.0
Polar Surface Area	72.68
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C16H24N4O2

Molecular Weight

304.19

AlogP

2.36

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

5.0

Polar Surface Area

72.68

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	102146-07-6
NORMAN SUSDAT
FDA SRS	9PTP4FOI9E
PubChem	1329

Resources

Reference

CAS NUMBER

102146-07-6

NORMAN SUSDAT

FDA SRS

9PTP4FOI9E

PubChem

1329

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

1,3-DIPROPYL-8-CYCLOPENTYLXANTHINE

Structure

Physicochemical Descriptors

Cross References