EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	1J8O1GT31U

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

1J8O1GT31U


InChI Key	MTBUJUHRXVGLEF-UHFFFAOYSA-N
Smiles	CCC(C)CN1C(=O)N(C)C(=O)c2[nH]c(C)nc12
InChI	InChI=1S/C12H18N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3,(H,13,14)

InChI Key

MTBUJUHRXVGLEF-UHFFFAOYSA-N

Smiles

CCC(C)CN1C(=O)N(C)C(=O)c2[nH]c(C)nc12

InChI

InChI=1S/C12H18N4O2/c1-5-7(2)6-16-10-9(13-8(3)14-10)11(17)15(4)12(16)18/h7H,5-6H2,1-4H3,(H,13,14)

Property Name	Value
Molecular Formula	C12H18N4O2
Molecular Weight	250.14
AlogP	0.78
Hydrogen Bond Acceptor	5.0
Hydrogen Bond Donor	1.0
Number of Rotational Bond	3.0
Polar Surface Area	72.68
Heavy Atoms	18.0

Property Name

Value

Molecular Formula

C12H18N4O2

Molecular Weight

250.14

AlogP

0.78

Hydrogen Bond Acceptor

5.0

Hydrogen Bond Donor

1.0

Number of Rotational Bond

3.0

Polar Surface Area

72.68

Heavy Atoms

18.0

Resources	Reference
CAS NUMBER	66172-75-6
NORMAN SUSDAT
FDA SRS	1J8O1GT31U

Resources

Reference

CAS NUMBER

66172-75-6

NORMAN SUSDAT

FDA SRS

1J8O1GT31U

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

VEROFYLLINE

Structure

Physicochemical Descriptors

Cross References