Natural Product: NPC321400

Natural Product ID:  NPC321400
Common Name:   Dioxane
IUPAC Name:   1,4-dioxane
Synonyms:   1,4-Dioxane
Molecular Formula:   C4H8O2
Standard InCHIKey:  RYHBNJHYFVUHQT-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H8O2/c1-2-6-4-3-5-1/h1-4H2
Canonical SMILES:  O1CCOCC1
First Find Year:  
Max Developmental Stage:  
Synthetic Gene Cluster:   ;

  Species Source

  Biological Activity

  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 NPC321400 and all remaining natural products in the NPASS database.
●  The right table: Most similar natural products (Tc>=0.56 or Top200).

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC321400 and all drugs/candidates.
●  The right table: Most similar clinical/approved drugs (Tc>=0.56 or Top200).

Structure

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External Identifiers

PubChem CID   31275
ChEMBL   CHEMBL453716
ZINC  

Physicochemical Properties

Molecular Weight:  88.05
ALogP:  -0.2618
MLogP:  1.68
XLogP:  -0.38
# Rotatable Bonds:  0
Polar Surface Area:  18.46
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  1
# Heavy Atoms:  6

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Similar NPs/Drugs