EcoDrugPlus


Synonyms	Cosmocair c 100 Creatine Kreatinum NSC-8752 Neotine
Status
Molecule Category	Free-form
UNII	MU72812GK0
EPA CompTox	DTXSID1040451

Synonyms

Cosmocair c 100

Creatine

Kreatinum

NSC-8752

Neotine

Status

Molecule Category

Free-form

UNII

MU72812GK0

EPA CompTox

DTXSID1040451


InChI Key	CVSVTCORWBXHQV-UHFFFAOYSA-N
Smiles	CN(CC(=O)O)C(=N)N
InChI	InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

InChI Key

CVSVTCORWBXHQV-UHFFFAOYSA-N

Smiles

CN(CC(=O)O)C(=N)N

InChI

InChI=1S/C4H9N3O2/c1-7(4(5)6)2-3(8)9/h2H2,1H3,(H3,5,6)(H,8,9)

Property Name	Value
Molecular Formula	C4H9N3O2
Molecular Weight	131.13
AlogP	-1.1
Hydrogen Bond Acceptor	2.0
Hydrogen Bond Donor	3.0
Number of Rotational Bond	2.0
Polar Surface Area	90.41
Molecular species	ZWITTERION
Aromatic Rings	0.0
Heavy Atoms	9.0

Property Name

Value

Molecular Formula

C4H9N3O2

Molecular Weight

131.13

AlogP

-1.1

Hydrogen Bond Acceptor

2.0

Hydrogen Bond Donor

3.0

Number of Rotational Bond

2.0

Polar Surface Area

90.41

Molecular species

ZWITTERION

Aromatic Rings

0.0

Heavy Atoms

9.0

	EC50(nM)	IC50(nM)	Kd(nM)	Ki(nM)	Inhibition(%)
Mus musculus	-	-	-	-	92

EC50(nM)

IC50(nM)

Kd(nM)

Ki(nM)

Inhibition(%)

Mus musculus

Resources	Reference
ChEBI	57947
ChEMBL	CHEMBL283800
DrugBank	DB00148
DrugCentral	4661
FDA SRS	MU72812GK0
Human Metabolome Database	HMDB0000064
Guide to Pharmacology	4496
KEGG	C00300
PDB	CRN
PharmGKB	PA164778930
PubChem	586
SureChEMBL	SCHEMBL21567
ZINC	ZINC000003861770

Resources

Reference

ChEBI

ChEMBL

DrugBank

DrugCentral

FDA SRS

Human Metabolome Database

HMDB0000064

Guide to Pharmacology

KEGG

PDB

PharmGKB

PubChem

SureChEMBL

ZINC

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

CREATINE

Structure

Physicochemical Descriptors

Pharmacology

Cross References