NPASS Natural Product

Natural Product: NPC100312

Natural Product ID:	NPC100312
Common Name:	2-Methylpyrazine
IUPAC Name:	2-methylpyrazine
Synonyms:	2-Methylpyrazine
Molecular Formula:	C5H6N2
Standard InCHIKey:	CAWHJQAVHZEVTJ-UHFFFAOYSA-N
Standard InCHI:	InChI=1S/C5H6N2/c1-5-4-6-2-3-7-5/h2-4H,1H3
Canonical SMILES:	Cc1cnccn1
First Find Year:
Max Developmental Stage:
Synthetic Gene Cluster:	;

Species Source

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Organism ID	Organism Name	Taxonomy Level	Family	SuperKingdom	Isolation Part	Reference
NPO10492	Artemisia montana	Species	Asteraceae	Eukaryota		TM-MC*
NPO1797	Homo sapiens	Species	Hominidae	Eukaryota	Faeces	PMID[17314143]
NPO23080	Benincasae exocarpium	NA	NA	NA		TCMSP*
NPO24731	Sesami nigrum semen	NA	NA	NA		TCMSP*
NPO25094	Artemisia princeps	Species	Asteraceae	Eukaryota		TM-MC*
NPO28276	Artemisia argyi	Species	Asteraceae	Eukaryota		TM-MC*
NPO29141	Panax ginseng	Species	Araliaceae	Eukaryota		TM-MC*
NPO4737	Arum ternatum thunb	Species	Araceae	Eukaryota		TCMSP*
NPO8650	Perilla frutescens	Species	Lamiaceae	Eukaryota		TM-MC*

Showing 1 to 9 of 9 entries

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Biological Activity

Activity Type	# Activity
Potency	5

Activity Type	# Activity
Cell Line	1
Individual Protein	2
Others	2

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Target ID	Target Type	Target Name	Target Organism	Activity Type	Value	Unit	Reference
NPT154	Individual Protein	Mothers against decapentaplegic homolog 3	Homo sapiens	Potency	14125.4	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	4466.8	nM	PubChem BioAssay data set
NPT2	Others	Unspecified		Potency	68589.6	nM	PubChem BioAssay data set
NPT65	Cell Line	HepG2	Homo sapiens	Potency	2511.9	nM	PubChem BioAssay data set
NPT8	Individual Protein	DNA polymerase iota	Homo sapiens	Potency	89125.1	nM	PubChem BioAssay data set

Showing 1 to 5 of 5 entries

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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 NPC100312 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	17702
0.1-0.2	9236
0.2-0.3	2307
0.3-0.4	1305
0.4-0.5	300
0.5-0.6	21
0.6-0.7	10
0.7-0.8	3
0.8-0.85	3
0.85-0.9	0
0.9-0.95	0
0.95-1	2

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Similarity Score	Similarity Level	Natural Product ID
0.5625	Remote Similarity	NPC68938
0.57	Remote Similarity	NPC476128
0.5789	Remote Similarity	NPC14223
0.5849	Remote Similarity	NPC231655
0.5909	Remote Similarity	NPC240084

Showing 1 to 5 of 25 entries

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Similar Clinical/Approved Drugs

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

● The left chart: Distribution of similarity level between NPC100312 and all drugs/candidates.
● The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

range	Tanimoto Coefficient
0-0.1	933
0.1-0.2	3420
0.2-0.3	2846
0.3-0.4	1549
0.4-0.5	372
0.5-0.6	35
0.6-0.7	2
0.7-0.8	4
0.8-0.85	0
0.85-0.9	0
0.9-0.95	0
0.95-1	0

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Similarity Score	Similarity Level	Drug ID	Developmental Stage
0.5743	Remote Similarity	NPD9194	Approved
0.5743	Remote Similarity	NPD9193	Approved
0.5849	Remote Similarity	NPD9098	Phase 3
0.5849	Remote Similarity	NPD9099	Clinical (unspecified phase)
0.5856	Remote Similarity	NPD8824	Phase 3

Showing 1 to 5 of 14 entries

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Structure

External Identifiers

PubChem CID	7976
ChEMBL	CHEMBL479791
ZINC

Physicochemical Properties

Molecular Weight:	94.05
ALogP:	0.4395
MLogP:	1.79
XLogP:	0.501
# Rotatable Bonds:	1
Polar Surface Area:	25.78
# H-Bond Aceptor:	2
# H-Bond Donor:	0
# Rings:	1
# Heavy Atoms:	7

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