NPASS Natural Product

Natural Product: NPC158948

Natural Product ID:	NPC158948
Common Name:	Pyrazine
IUPAC Name:	pyrazine
Synonyms:	Pyrazine
Molecular Formula:	C4H4N2
Standard InCHIKey:	KYQCOXFCLRTKLS-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C4H4N2/c1-2-6-4-3-5-1/h1-4H
Canonical SMILES:	n1ccncc1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

Show entries

Search:

Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Reference
NPO21027	Daphnia magna	Species	Daphniidae	Eukaryota	PMID[20117838]
NPO3478	Nelumbo nucifera	Species	Nelumbonaceae	Eukaryota	TM-MC*
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota	TM-MC*

Showing 1 to 3 of 3 entries

Previous1Next

Biological Activity

Activity Type	# Activity
Others	1
Potency	2

Activity Type	# Activity
Individual Protein	1
Others	2

Show entries

Search:

Target ID	Target Type	Target Name	Target Organism	Activity Type	Activity Relation	Value	Unit	Reference
NPT2	Others	Unspecified		Potency		4473.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency		160	nM	PubChem BioAssay data set
NPT300	Individual Protein	Thromboxane-A synthase	Homo sapiens	Inhibition	=	12	%	7199089

Showing 1 to 3 of 3 entries

Previous1Next

Similar Natural Products in NPASS

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules. Tc lies between [0, 1] where '1' indicates the highest similarity. What is Tanimoto coefficient

● The left chart: Distribution of similarity level between NPC158948 and all remaining natural products in the NPASS database.
● The right table: Most similar natural products (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	22758
0.1-0.2	5593
0.2-0.3	2115
0.3-0.4	373
0.4-0.5	32
0.5-0.6	12
0.6-0.7	3
0.7-0.8	3
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Natural Product ID
0.5949	Remote Similarity	NPC237936
0.6341	Remote Similarity	NPC277608
0.6543	Remote Similarity	NPC262236
0.6709	Remote Similarity	NPC76536
0.7429	Intermediate Similarity	NPC270637

Showing 1 to 5 of 7 entries

Previous1 2Next

Similar Clinical/Approved Drugs

Similarity level is defined by Tanimoto coefficient (Tc) between two molecules.

● The left chart: Distribution of similarity level between NPC158948 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	1414
0.1-0.2	4741
0.2-0.3	2413
0.3-0.4	528
0.4-0.5	50
0.5-0.6	12
0.6-0.7	3
0.7-0.8	0
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

Show entries

Search:

Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5889	Remote Similarity	NPD9472	Phase 3
0.5949	Remote Similarity	NPD8185	Discontinued
0.5949	Remote Similarity	NPD8186	Phase 1
0.6076	Remote Similarity	NPD8584	Approved
0.6092	Remote Similarity	NPD9101	Discontinued

Showing 1 to 5 of 6 entries

Previous1 2Next

Structure

External Identifiers

PubChem CID	9261
ChEMBL	CHEMBL15797
ZINC

Physicochemical Properties

Molecular Weight:	80.04
ALogP:	0
MLogP:	1.68
XLogP:	0.004
# Rotatable Bonds:	0
Polar Surface Area:	25.78
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	6

Download Data

Data Type	Select
General Info & Identifiers & Properties
Structure MOL file
Source Organisms
Biological Activities
Similar NPs/Drugs