Natural Product: NPC155928

Natural Product ID:  NPC155928
Common Name:   Acetonitrile
IUPAC Name:   acetonitrile
Synonyms:   Acetonitrile
Molecular Formula:   C2H3N
Standard InCHIKey:  WEVYAHXRMPXWCK-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H3N/c1-2-3/h1H3
Canonical SMILES:  CC#N
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]
NPO1797 Homo sapiens Species Hominidae Eukaryota saliva PMID[24421258]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 37578 nM PubChem BioAssay data set
NPT158 Individual Protein Nuclear receptor subfamily 1 group I member 2 Rattus norvegicus Potency 89125.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 1.7 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 NPC155928 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
NPC

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC155928 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
NPD

Structure

External Identifiers

PubChem CID   6342
ChEMBL   CHEMBL45211
ZINC  

Physicochemical Properties

Molecular Weight:  41.03
ALogP:  0.0446
MLogP:  1.57
XLogP:  0.031
# Rotatable Bonds:  0
Polar Surface Area:  23.79
# H-Bond Aceptor:  1
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  3

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs