Drug Information

Drug ID:  NPD9697
Drug Name:  Coumarin
Molecular Formula:  C9H6O2
Canonical SMILES:  O=c1ccc2c(o1)cccc2
Standard InCHI:  InChI=1S/C9H6O2/c10-9-6-5-7-3-1-2-4-8(7)11-9/h1-6H
Standard InCHIKey:  ZYGHJZDHTFUPRJ-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9697

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 1.0 NPC139891
High Similarity 1.0 NPC609619
Remote Similarity 0.5526 NPC163398
Remote Similarity 0.5526 NPC593826
Remote Similarity 0.5526 NPC602683
Remote Similarity 0.5526 NPC607919
Remote Similarity 0.5385 NPC87563
Remote Similarity 0.5385 NPC605956
Remote Similarity 0.5385 NPC600881
Remote Similarity 0.5263 NPC605075
Remote Similarity 0.5263 NPC247553
Remote Similarity 0.5263 NPC542680
Remote Similarity 0.5263 NPC604111
Remote Similarity 0.5263 NPC605972
Remote Similarity 0.525 NPC128633
Remote Similarity 0.525 NPC602990
Remote Similarity 0.5128 NPC526838
Remote Similarity 0.5128 NPC552432
Remote Similarity 0.5128 NPC604368

Drug Structure

External Identifiers

TTD  
DrugBank   DB04665
ChEMBL   CHEMBL6466
IUPHAR/BPS  
PharmaGKB   PA134521193
KEGG Drug  
PubChem CID   0
ChEBI   28794
CAS Number  91-64-5

Drug Properties

Molecular Weight  146.04
ALogP  0.27
MLogP  2.23
XLogP  2.706
HDA  1
HBD  0
Rotatable Bonds  0
TPSA  26.3
RO5 Violation  0