Natural Product: NPC172984

Natural Product ID:  NPC172984
Common Name:   2-Ethylbenzylalcohol
IUPAC Name:   (2-ethylphenyl)methanol
Synonyms:   2-Ethylbenzylalcohol
Molecular Formula:   C9H12O
Standard InCHIKey:  SBUIQTMDIOLKAL-UHFFFAOYSA-N
Standard InCHI:  InChI=1S/C9H12O/c1-2-8-5-3-4-6-9(8)7-10/h3-6,10H,2,7H2,1H3
Canonical SMILES:  OCc1ccccc1CC
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 NPC172984 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 NPC172984 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   5225083
ChEMBL   CHEMBL386156
ZINC  

Physicochemical Properties

Molecular Weight:  136.09
ALogP:  -0.1418
MLogP:  2.34
XLogP:  3.301
# Rotatable Bonds:  4
Polar Surface Area:  20.23
# H-Bond Aceptor:  1
# H-Bond Donor:  1
# Rings:  1
# Heavy Atoms:  10

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Similar NPs/Drugs