Natural Product: NPC158994

Natural Product ID:  NPC158994
Common Name:   Chloroacetic Acid
IUPAC Name:   2-chloroacetic acid
Synonyms:   Chloroacetic acid
Molecular Formula:   C2H3ClO2
Standard InCHIKey:  FOCAUTSVDIKZOP-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C2H3ClO2/c3-1-2(4)5/h1H2,(H,4,5)
Canonical SMILES:  OC(=O)CCl
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
NPO18714 Rauvolfia verticillata Species Apocynaceae Eukaryota TCMID*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT566 Organism Salmonella typhimurium Salmonella enterica subsp. enterica serovar Typhimurium Activity = -1.943 18406150
NPT210 Individual Protein Thyroid stimulating hormone receptor Homo sapiens Potency = 31622.8 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 42163.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 18799.5 nM PubChem BioAssay data set
NPT152 Individual Protein Nuclear factor erythroid 2-related factor 2 Homo sapiens Potency 23472.9 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 20920.2 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 59449.1 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 74978 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 29550.6 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 NPC158994 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
0.9167 High Similarity NPC278758
0.75 Intermediate Similarity NPC326511
0.6552 Remote Similarity NPC231957
0.6471 Remote Similarity NPC321569
0.625 Remote Similarity NPC7922
0.625 Remote Similarity NPC68873
0.5769 Remote Similarity NPC328456
0.56 Remote Similarity NPC283245

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC158994 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
0.8333 Intermediate Similarity NPD7350 Phase 1
0.8333 Intermediate Similarity NPD7349 Approved
0.75 Intermediate Similarity NPD7388 Approved
0.625 Remote Similarity NPD7364 Approved
0.5652 Remote Similarity NPD7362 Approved
0.5652 Remote Similarity NPD47 Approved
0.5652 Remote Similarity NPD50 Approved
0.5652 Remote Similarity NPD49 Approved
0.5652 Remote Similarity NPD48 Approved
0.5652 Remote Similarity NPD7363 Approved
0.5652 Remote Similarity NPD105 Approved
0.5652 Remote Similarity NPD7365 Approved

Structure

External Identifiers

PubChem CID   300
ChEMBL   CHEMBL14090
ZINC  

Physicochemical Properties

Molecular Weight:  93.98
ALogP:  0.3027
MLogP:  1.35
XLogP:  0.157
# Rotatable Bonds:  3
Polar Surface Area:  37.3
# H-Bond Aceptor:  2
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  5

Download Data

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Structure MOL file  
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Biological Activities  
Similar NPs/Drugs