Drug Information

Drug ID:  NPD1237
Drug Name:  Benzoin
Molecular Formula:  C14H12O2
Canonical SMILES:  OC(C(=O)c1ccccc1)c1ccccc1
Standard InCHI:  InChI=1S/C14H12O2/c15-13(11-7-3-1-4-8-11)14(16)12-9-5-2-6-10-12/h1-10,13,15H
Standard InCHIKey:  ISAOCJYIOMOJEB-UHFFFAOYSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD1237

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
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity Level: Tc>=0.85; Intermediate Similarity Level: 0.7 <= Tc < 0.85; Remote Similarity Level: 0.65 <= Tc < 0.7

Drug Structure

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External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  212.08
ALogP  -0.8812
MLogP  2.78
XLogP  4.905
HDA  2
HBD  1
Rotatable Bonds  4
TPSA  37.3
RO5 Violation  0