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

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

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT8 Individual Protein DNA polymerase iota Homo sapiens Potency 89125.1 nM PubChem BioAssay data set
NPT65 Cell Line HepG2 Homo sapiens Potency 2511.9 nM PubChem BioAssay data set
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

  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).

Similarity Score Similarity Level Natural Product ID
0.971 High Similarity NPC204104
0.9571 High Similarity NPC270637
0.8375 Intermediate Similarity NPC76536
0.8171 Intermediate Similarity NPC262236
0.8171 Intermediate Similarity NPC277608
0.7794 Intermediate Similarity NPC158948
0.7324 Intermediate Similarity NPC284039
0.7324 Intermediate Similarity NPC229
0.6804 Remote Similarity NPC317307
0.6768 Remote Similarity NPC180417
0.6596 Remote Similarity NPC9639
0.6381 Remote Similarity NPC149621
0.6381 Remote Similarity NPC215597
0.6263 Remote Similarity NPC187191
0.6263 Remote Similarity NPC326248
0.62 Remote Similarity NPC273327
0.6168 Remote Similarity NPC63433
0.6019 Remote Similarity NPC155498
0.598 Remote Similarity NPC111132
0.5957 Remote Similarity NPC326364
0.5909 Remote Similarity NPC240084
0.5849 Remote Similarity NPC231655
0.5789 Remote Similarity NPC14223
0.57 Remote Similarity NPC476128
0.5625 Remote Similarity NPC68938

  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).

Similarity Score Similarity Level Drug ID Developmental Stage
0.7765 Intermediate Similarity NPD8835 Approved
0.7416 Intermediate Similarity NPD9101 Discontinued
0.7363 Intermediate Similarity NPD9472 Phase 3
0.7324 Intermediate Similarity NPD9394 Clinical (unspecified phase)
0.6505 Remote Similarity NPD9082 Approved
0.6168 Remote Similarity NPD757 Phase 3
0.598 Remote Similarity NPD8862 Approved
0.598 Remote Similarity NPD8859 Approved
0.598 Remote Similarity NPD8861 Approved
0.5856 Remote Similarity NPD8824 Phase 3
0.5849 Remote Similarity NPD9098 Phase 3
0.5849 Remote Similarity NPD9099 Clinical (unspecified phase)
0.5743 Remote Similarity NPD9194 Approved
0.5743 Remote Similarity NPD9193 Approved

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

Download Data

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Biological Activities  
Similar NPs/Drugs