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:  Approved
Max Developmental Stage Source:  TTD; ChEMBL; IUPHAR/BPS

  Structural Similarity Between NPASS Natural Products and NPD9115

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

Similarity Level Similarity Score Natural Product ID
High Similarity 0.9189 NPC281043
High Similarity 0.8919 NPC298413
High Similarity 0.8718 NPC41409
High Similarity 0.8684 NPC250954
High Similarity 0.8684 NPC297608
Intermediate Similarity 0.8108 NPC65353
Intermediate Similarity 0.7949 NPC147824
Intermediate Similarity 0.7941 NPC323552
Intermediate Similarity 0.7838 NPC122676
Intermediate Similarity 0.7568 NPC224651
Intermediate Similarity 0.7568 NPC63354
Intermediate Similarity 0.7568 NPC98098
Intermediate Similarity 0.7368 NPC60675
Intermediate Similarity 0.7368 NPC297363
Intermediate Similarity 0.725 NPC63598
Intermediate Similarity 0.7021 NPC275316
Intermediate Similarity 0.7021 NPC15789
Intermediate Similarity 0.7 NPC107877
Remote Similarity 0.6977 NPC57923
Remote Similarity 0.6957 NPC90490
Remote Similarity 0.6905 NPC203382
Remote Similarity 0.6905 NPC8270
Remote Similarity 0.6889 NPC270706
Remote Similarity 0.6809 NPC82446
Remote Similarity 0.675 NPC9290
Remote Similarity 0.675 NPC308418
Remote Similarity 0.6744 NPC221250
Remote Similarity 0.6744 NPC159773
Remote Similarity 0.6739 NPC128280
Remote Similarity 0.6667 NPC236338
Remote Similarity 0.6596 NPC128520
Remote Similarity 0.6591 NPC102879
Remote Similarity 0.6538 NPC150717
Remote Similarity 0.6471 NPC159535
Remote Similarity 0.6471 NPC478120
Remote Similarity 0.6471 NPC151761
Remote Similarity 0.6415 NPC294938
Remote Similarity 0.6415 NPC129150
Remote Similarity 0.6296 NPC254095
Remote Similarity 0.6296 NPC223679
Remote Similarity 0.6226 NPC221763
Remote Similarity 0.6226 NPC245002
Remote Similarity 0.6226 NPC230296
Remote Similarity 0.6216 NPC20903
Remote Similarity 0.6182 NPC82465
Remote Similarity 0.6182 NPC97570
Remote Similarity 0.617 NPC47946
Remote Similarity 0.617 NPC26600
Remote Similarity 0.6122 NPC126184
Remote Similarity 0.6122 NPC234084
Remote Similarity 0.6111 NPC249850
Remote Similarity 0.6111 NPC135863
Remote Similarity 0.6111 NPC293437
Remote Similarity 0.6078 NPC191643
Remote Similarity 0.6071 NPC309408
Remote Similarity 0.6071 NPC26223
Remote Similarity 0.6053 NPC8466
Remote Similarity 0.6047 NPC226511
Remote Similarity 0.6042 NPC197467
Remote Similarity 0.6 NPC189700
Remote Similarity 0.6 NPC21946
Remote Similarity 0.6 NPC144407
Remote Similarity 0.5965 NPC26810
Remote Similarity 0.5957 NPC51329
Remote Similarity 0.5957 NPC312547
Remote Similarity 0.5926 NPC51846
Remote Similarity 0.5926 NPC86948
Remote Similarity 0.5893 NPC302564
Remote Similarity 0.5893 NPC22897
Remote Similarity 0.5893 NPC159650
Remote Similarity 0.5882 NPC43053
Remote Similarity 0.5862 NPC474774
Remote Similarity 0.5854 NPC146507
Remote Similarity 0.5854 NPC310810
Remote Similarity 0.5833 NPC172042
Remote Similarity 0.58 NPC135698
Remote Similarity 0.5789 NPC130953
Remote Similarity 0.5789 NPC98519
Remote Similarity 0.5789 NPC79756
Remote Similarity 0.5778 NPC123357
Remote Similarity 0.5769 NPC106531
Remote Similarity 0.5763 NPC148233
Remote Similarity 0.5763 NPC25747
Remote Similarity 0.5763 NPC470808
Remote Similarity 0.5763 NPC308457
Remote Similarity 0.575 NPC273054
Remote Similarity 0.5745 NPC103560
Remote Similarity 0.5741 NPC173157
Remote Similarity 0.5741 NPC478117
Remote Similarity 0.5741 NPC474913
Remote Similarity 0.5714 NPC87137
Remote Similarity 0.5714 NPC474084
Remote Similarity 0.5714 NPC72258
Remote Similarity 0.5714 NPC8187
Remote Similarity 0.5686 NPC221467
Remote Similarity 0.5667 NPC19769
Remote Similarity 0.5667 NPC96414
Remote Similarity 0.5667 NPC273600
Remote Similarity 0.566 NPC477780
Remote Similarity 0.566 NPC477781
Remote Similarity 0.5625 NPC6963
Remote Similarity 0.5625 NPC304079
Remote Similarity 0.5625 NPC12907
Remote Similarity 0.5614 NPC86789
Remote Similarity 0.561 NPC109034
Remote Similarity 0.56 NPC68577

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