Drug Information

Drug ID:  NPD1508
Drug Name:  Phenindione
Molecular Formula:  C15H10O2
Canonical SMILES:  O=C1C(c2ccccc2)C(=O)c2c1cccc2
Standard InCHI:  "InChI=1S/C15H10O2/c16-14-11-8-4-5-9-12(11)15(17)13(14)10-6-2-1-3-7-10/h1-9,13H"
Standard InCHIKey:  NFBAXHOPROOJAW-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD1508

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
Remote Similarity 0.56 NPC215008
Remote Similarity 0.56 NPC600327

Drug Structure

External Identifiers

TTD   DAP000769
DrugBank   DB00498
ChEMBL   CHEMBL711
IUPHAR/BPS   6838
PharmaGKB   PA164784031
KEGG Drug  
PubChem CID   4760
ChEBI   8066
CAS Number  1983/12/5

Drug Properties

Molecular Weight  222.07
ALogP  -0.6723
MLogP  2.89
XLogP  4.624
HDA  2
HBD  0
Rotatable Bonds  1
TPSA  34.14
RO5 Violation  0