Drug Information

Drug ID:  NPD9115
Drug Name:  Dimethyl Fumarate
Molecular Formula:  C6H8O4
Canonical SMILES:  COC(=O)/C=C/C(=O)OC
Standard InCHI:  "InChI=1S/C6H8O4/c1-9-5(7)3-4-6(8)10-2/h3-4H,1-2H3/b4-3+"
Standard InCHIKey:  LDCRTTXIJACKKU-ONEGZZNKSA-N
Max Developmental Stage:  Phase 4
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9115

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 0.6667 NPC82287
Remote Similarity 0.6667 NPC108645
Remote Similarity 0.6667 NPC491295
Remote Similarity 0.6667 NPC544775
Remote Similarity 0.6111 NPC576386
Remote Similarity 0.55 NPC37872
Remote Similarity 0.55 NPC495447
Remote Similarity 0.5294 NPC538454
Remote Similarity 0.5238 NPC212911
Remote Similarity 0.5238 NPC113685
Remote Similarity 0.5238 NPC297608
Remote Similarity 0.5238 NPC145746
Remote Similarity 0.5238 NPC206196
Remote Similarity 0.5238 NPC277246
Remote Similarity 0.5238 NPC245012
Remote Similarity 0.5238 NPC571999

Drug Structure

External Identifiers

TTD   DNCL003405; DNCL003406
DrugBank   DB08908
ChEMBL   CHEMBL2107333
IUPHAR/BPS   7045
PharmaGKB  
KEGG Drug  
PubChem CID   637568
ChEBI   76004
CAS Number  624-49-7

Drug Properties

Molecular Weight  144.04
ALogP  0.2768
MLogP  1.68
XLogP  0.226
HDA  4
HBD  0
Rotatable Bonds  6
TPSA  52.6
RO5 Violation  0