Natural Product: NPC128350

Natural Product ID:  NPC128350
Common Name:   Methylene Chloride
IUPAC Name:   dichloromethane
Synonyms:   Methylene chloride
Molecular Formula:   CH2Cl2
Standard InCHIKey:  YMWUJEATGCHHMB-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/CH2Cl2/c2-1-3/h1H2
Canonical SMILES:  ClCCl
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 saliva PMID[24421258]
NPO1797 Homo sapiens Species Hominidae Eukaryota Faeces PMID[19167006]
NPO17237 Ephedra herba Species Ephedraceae Eukaryota TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT1018 Organism Trypanosoma brucei Trypanosoma brucei IC50 = 0.3 ug/ml 19159277
NPT94 Individual Protein Aldehyde dehydrogenase 1A1 Homo sapiens Potency = 39810.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 9.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 53652.6 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 239.7 nM PubChem BioAssay data set
NPT2 Others Unspecified Potency 24181.4 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 NPC128350 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
1.0 High Similarity NPC328339
0.5714 Remote Similarity NPC328920

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC128350 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
1.0 High Similarity NPD9772 Approved

Structure

External Identifiers

PubChem CID   6344
ChEMBL   CHEMBL45967
ZINC  

Physicochemical Properties

Molecular Weight:  83.95
ALogP:  1.0729
MLogP:  1.35
XLogP:  1.519
# Rotatable Bonds:  2
Polar Surface Area:  0
# H-Bond Aceptor:  0
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  3

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Similar NPs/Drugs