Natural Product: NPC231957

Natural Product ID:  NPC231957
Common Name:   2-Chloroethyl Acetate
IUPAC Name:   2-chloroethyl acetate
Synonyms:   Acetic Acid 2-Chloro-Ethyl Ester
Molecular Formula:   C4H7ClO2
Standard InCHIKey:  VIRWKAJWTKAIMA-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H7ClO2/c1-4(6)7-3-2-5/h2-3H2,1H3
Canonical SMILES:  CC(=O)OCCCl
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
NPO29597 Perillae fructus NA NA NA TCMSP*

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT27 Others Unspecified Ratio = 25 6502594
NPT27 Others Unspecified Activity = 0.31 M-1 s-1 6502594

  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 NPC231957 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
0.7407 Intermediate Similarity NPC23508
0.7143 Intermediate Similarity NPC110107
0.6923 Remote Similarity NPC37493
0.6897 Remote Similarity NPC32280
0.6897 Remote Similarity NPC41485
0.6897 Remote Similarity NPC3693
0.6667 Remote Similarity NPC201132
0.6667 Remote Similarity NPC127134
0.6667 Remote Similarity NPC166804
0.6552 Remote Similarity NPC158994
0.6538 Remote Similarity NPC137050
0.6452 Remote Similarity NPC143211
0.6452 Remote Similarity NPC248233
0.625 Remote Similarity NPC281943
0.625 Remote Similarity NPC88135
0.625 Remote Similarity NPC317739
0.6207 Remote Similarity NPC8187
0.6207 Remote Similarity NPC203105
0.6129 Remote Similarity NPC278758
0.6061 Remote Similarity NPC127696
0.6061 Remote Similarity NPC232172
0.6061 Remote Similarity NPC312003
0.5882 Remote Similarity NPC5934
0.5882 Remote Similarity NPC21374
0.5882 Remote Similarity NPC265882
0.5806 Remote Similarity NPC28246
0.5758 Remote Similarity NPC234005
0.5714 Remote Similarity NPC173862
0.5714 Remote Similarity NPC281883
0.5714 Remote Similarity NPC12904
0.5714 Remote Similarity NPC40965
0.5667 Remote Similarity NPC2419
0.5667 Remote Similarity NPC208021
0.5625 Remote Similarity NPC211250

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC231957 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
0.6667 Remote Similarity NPD8989 Approved
0.6552 Remote Similarity NPD7349 Approved
0.6552 Remote Similarity NPD7350 Phase 1
0.5882 Remote Similarity NPD8856 Phase 2
0.5714 Remote Similarity NPD9636 Phase 2

Structure

External Identifiers

PubChem CID   10959
ChEMBL   CHEMBL296237
ZINC  

Physicochemical Properties

Molecular Weight:  122.01
ALogP:  0.6863
MLogP:  1.57
XLogP:  1.006
# Rotatable Bonds:  5
Polar Surface Area:  26.3
# H-Bond Aceptor:  2
# H-Bond Donor:  0
# Rings:  0
# Heavy Atoms:  7

Download Data

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Similar NPs/Drugs