Drug Information

Drug ID:  NPD254
Drug Name:  Phenacetin
Molecular Formula:  C10H13NO2
Canonical SMILES:  CCOc1ccc(cc1)N=C(O)C
Standard InCHI:  "InChI=1S/C10H13NO2/c1-3-13-10-6-4-9(5-7-10)11-8(2)12/h4-7H,3H2,1-2H3,(H,11,12)"
Standard InCHIKey:  CPJSUEIXXCENMM-UHFFFAOYSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD254

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
Intermediate Similarity 0.7407 NPC264782
Remote Similarity 0.5714 NPC307456
Remote Similarity 0.5484 NPC76327

Drug Structure

External Identifiers

TTD   DNC001117
DrugBank   DB03783
ChEMBL   CHEMBL16073
IUPHAR/BPS   7402
PharmaGKB   PA450897
KEGG Drug   D00569
PubChem CID   4754
ChEBI   8050
CAS Number  62-44-2

Drug Properties

Molecular Weight  179.09
ALogP  0.1269
MLogP  2.23
XLogP  2.608
HDA  2
HBD  1
Rotatable Bonds  6
TPSA  41.82
RO5 Violation  0