Natural Product: NPC324353

Natural Product ID:  NPC324353
Common Name:   4-Chlorobutan-1-Ol
IUPAC Name:   4-chlorobutan-1-ol
Synonyms:  
Molecular Formula:   C4H9ClO
Standard InCHIKey:  HXHGULXINZUGJX-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C4H9ClO/c5-3-1-2-4-6/h6H,1-4H2
Canonical SMILES:  OCCCCCl
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
NPO17024 Vitis vinifera Species Vitaceae Eukaryota PMID[25518943]

  Biological Activity

Target ID Target Type Target Name Target Organism Activity Type Activity Relation Value Unit Reference
NPT561 Organism Tetrahymena pyriformis Tetrahymena pyriformis GI50 = 293156818.6 nM 10.1007/s00044-009-9166-z

  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 NPC324353 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
0.6923 Remote Similarity NPC294703
0.6667 Remote Similarity NPC219266
0.6429 Remote Similarity NPC52403
0.6207 Remote Similarity NPC256186
0.6207 Remote Similarity NPC23071
0.6207 Remote Similarity NPC245688
0.6207 Remote Similarity NPC199270
0.6154 Remote Similarity NPC311000
0.6071 Remote Similarity NPC299484
0.6071 Remote Similarity NPC88839
0.6071 Remote Similarity NPC110344
0.6 Remote Similarity NPC275462
0.6 Remote Similarity NPC213764
0.6 Remote Similarity NPC88887
0.6 Remote Similarity NPC232554
0.5926 Remote Similarity NPC236761
0.5862 Remote Similarity NPC39977
0.5806 Remote Similarity NPC560
0.5806 Remote Similarity NPC252154
0.5667 Remote Similarity NPC94144
0.5667 Remote Similarity NPC87529
0.5625 Remote Similarity NPC276332
0.5625 Remote Similarity NPC320326
0.5625 Remote Similarity NPC39869

  Similar Clinical/Approved Drugs

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

●  The left chart: Distribution of similarity level between NPC324353 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
0.6154 Remote Similarity NPD8223 Approved

Structure

External Identifiers

PubChem CID   13569
ChEMBL   CHEMBL2260957
ZINC  

Physicochemical Properties

Molecular Weight:  108.03
ALogP:  -0.2688
MLogP:  1.68
XLogP:  0.982
# Rotatable Bonds:  5
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  0
# Heavy Atoms:  6

Download Data

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Similar NPs/Drugs