Drug Information

Drug ID:  NPD9411
Drug Name:  ME-1071
Molecular Formula:  C8H12O4
Canonical SMILES:  CC/C(=C(/C(=O)O)CC)/C(=O)O
Standard InCHI:  InChI=1S/C8H12O4/c1-3-5(7(9)10)6(4-2)8(11)12/h3-4H2,1-2H3,(H,9,10)(H,11,12)/b6-5-
Standard InCHIKey:  HAHASQAKYSVXBE-WAYWQWQTSA-N
Max Developmental Stage:  Phase 1
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9411

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 0.8864 NPC87137
High Similarity 0.8511 NPC15129
Intermediate Similarity 0.8 NPC154626
Intermediate Similarity 0.7755 NPC43053
Intermediate Similarity 0.7708 NPC122212
Intermediate Similarity 0.7708 NPC137419
Intermediate Similarity 0.7609 NPC304079
Intermediate Similarity 0.7609 NPC6963
Intermediate Similarity 0.7551 NPC221467
Intermediate Similarity 0.75 NPC49028
Intermediate Similarity 0.7407 NPC471619
Intermediate Similarity 0.7308 NPC474127
Intermediate Similarity 0.7292 NPC308331
Intermediate Similarity 0.7222 NPC283502
Intermediate Similarity 0.7111 NPC8270
Remote Similarity 0.6977 NPC308418
Remote Similarity 0.6964 NPC86789
Remote Similarity 0.6957 NPC221250
Remote Similarity 0.6909 NPC135863
Remote Similarity 0.6909 NPC293437
Remote Similarity 0.6909 NPC249850
Remote Similarity 0.6897 NPC68110
Remote Similarity 0.6809 NPC169098
Remote Similarity 0.6786 NPC254095
Remote Similarity 0.6724 NPC263732
Remote Similarity 0.6667 NPC218486
Remote Similarity 0.6667 NPC270796
Remote Similarity 0.6512 NPC217161
Remote Similarity 0.6491 NPC223679
Remote Similarity 0.6491 NPC34416
Remote Similarity 0.6491 NPC189700
Remote Similarity 0.6491 NPC21946
Remote Similarity 0.6415 NPC178586
Remote Similarity 0.64 NPC270706
Remote Similarity 0.64 NPC117572
Remote Similarity 0.6379 NPC82465
Remote Similarity 0.6364 NPC189677
Remote Similarity 0.6349 NPC79220
Remote Similarity 0.6346 NPC267110
Remote Similarity 0.6346 NPC135698
Remote Similarity 0.6333 NPC2328
Remote Similarity 0.6333 NPC475073
Remote Similarity 0.6316 NPC268185
Remote Similarity 0.6316 NPC294938
Remote Similarity 0.6316 NPC129150
Remote Similarity 0.6296 NPC137396
Remote Similarity 0.629 NPC322035
Remote Similarity 0.629 NPC142423
Remote Similarity 0.629 NPC100719
Remote Similarity 0.629 NPC166791
Remote Similarity 0.629 NPC308294
Remote Similarity 0.6275 NPC42304
Remote Similarity 0.6275 NPC128280
Remote Similarity 0.625 NPC173157
Remote Similarity 0.625 NPC236208
Remote Similarity 0.625 NPC473277
Remote Similarity 0.6226 NPC15789
Remote Similarity 0.6226 NPC225974
Remote Similarity 0.6226 NPC236338
Remote Similarity 0.6167 NPC273614
Remote Similarity 0.6154 NPC202011
Remote Similarity 0.6154 NPC91495
Remote Similarity 0.614 NPC51846
Remote Similarity 0.614 NPC472808
Remote Similarity 0.614 NPC40148
Remote Similarity 0.614 NPC324224
Remote Similarity 0.6136 NPC224651
Remote Similarity 0.6136 NPC98098
Remote Similarity 0.6129 NPC471566
Remote Similarity 0.6129 NPC282760
Remote Similarity 0.6129 NPC471565
Remote Similarity 0.6129 NPC273600
Remote Similarity 0.6129 NPC470123
Remote Similarity 0.6129 NPC471556
Remote Similarity 0.6111 NPC48162
Remote Similarity 0.6102 NPC322186
Remote Similarity 0.6102 NPC97570
Remote Similarity 0.6102 NPC318306
Remote Similarity 0.6071 NPC87394
Remote Similarity 0.6071 NPC478120
Remote Similarity 0.6071 NPC322461
Remote Similarity 0.6066 NPC473737
Remote Similarity 0.6038 NPC149821
Remote Similarity 0.6038 NPC5413
Remote Similarity 0.6034 NPC71755
Remote Similarity 0.6 NPC67608
Remote Similarity 0.6 NPC309408
Remote Similarity 0.6 NPC297363
Remote Similarity 0.6 NPC305973
Remote Similarity 0.6 NPC60675
Remote Similarity 0.6 NPC130953
Remote Similarity 0.6 NPC149209
Remote Similarity 0.6 NPC98519
Remote Similarity 0.6 NPC191643
Remote Similarity 0.6 NPC79756
Remote Similarity 0.597 NPC215745
Remote Similarity 0.597 NPC238948
Remote Similarity 0.597 NPC12815
Remote Similarity 0.597 NPC144419
Remote Similarity 0.5965 NPC67367
Remote Similarity 0.5957 NPC63598
Remote Similarity 0.5952 NPC61066
Remote Similarity 0.5952 NPC104195
Remote Similarity 0.5952 NPC122768
Remote Similarity 0.5952 NPC151140
Remote Similarity 0.5938 NPC132286
Remote Similarity 0.5926 NPC59051
Remote Similarity 0.5909 NPC67183
Remote Similarity 0.5909 NPC315597
Remote Similarity 0.5902 NPC26810
Remote Similarity 0.5902 NPC55376
Remote Similarity 0.5902 NPC64985
Remote Similarity 0.5893 NPC217188
Remote Similarity 0.5893 NPC327103
Remote Similarity 0.5882 NPC476590
Remote Similarity 0.5882 NPC227396
Remote Similarity 0.5882 NPC114727
Remote Similarity 0.587 NPC9290
Remote Similarity 0.5862 NPC325977
Remote Similarity 0.5862 NPC150717
Remote Similarity 0.5862 NPC221763
Remote Similarity 0.5849 NPC207292
Remote Similarity 0.5846 NPC238223
Remote Similarity 0.5846 NPC287705
Remote Similarity 0.5833 NPC322002
Remote Similarity 0.5833 NPC298413
Remote Similarity 0.5833 NPC329249
Remote Similarity 0.5821 NPC319163
Remote Similarity 0.5821 NPC67076
Remote Similarity 0.5818 NPC477777
Remote Similarity 0.5818 NPC284212
Remote Similarity 0.5818 NPC28205
Remote Similarity 0.5806 NPC322457
Remote Similarity 0.5806 NPC190049
Remote Similarity 0.58 NPC102879
Remote Similarity 0.58 NPC41409
Remote Similarity 0.5797 NPC478196
Remote Similarity 0.5797 NPC478191
Remote Similarity 0.5797 NPC472327
Remote Similarity 0.5797 NPC169056
Remote Similarity 0.5797 NPC225665
Remote Similarity 0.5797 NPC478193
Remote Similarity 0.5797 NPC478195
Remote Similarity 0.5797 NPC166018
Remote Similarity 0.5797 NPC478192
Remote Similarity 0.5797 NPC478194
Remote Similarity 0.5781 NPC475555
Remote Similarity 0.5781 NPC315115
Remote Similarity 0.5781 NPC470033
Remote Similarity 0.5781 NPC475675
Remote Similarity 0.5781 NPC81907
Remote Similarity 0.5778 NPC12889
Remote Similarity 0.5769 NPC47946
Remote Similarity 0.5769 NPC160628
Remote Similarity 0.5769 NPC26600
Remote Similarity 0.5769 NPC140501
Remote Similarity 0.5758 NPC475982
Remote Similarity 0.5758 NPC143396
Remote Similarity 0.5745 NPC107877
Remote Similarity 0.5741 NPC126184
Remote Similarity 0.5741 NPC234084
Remote Similarity 0.5738 NPC328311
Remote Similarity 0.5738 NPC472328
Remote Similarity 0.5738 NPC327112
Remote Similarity 0.5714 NPC151919
Remote Similarity 0.5714 NPC281245
Remote Similarity 0.5714 NPC16279
Remote Similarity 0.5714 NPC51391
Remote Similarity 0.5714 NPC111474
Remote Similarity 0.5714 NPC205615
Remote Similarity 0.5714 NPC4492
Remote Similarity 0.5714 NPC92114
Remote Similarity 0.5714 NPC101147
Remote Similarity 0.5714 NPC477779
Remote Similarity 0.5714 NPC256640
Remote Similarity 0.5714 NPC470705
Remote Similarity 0.5692 NPC122627
Remote Similarity 0.5692 NPC98329
Remote Similarity 0.5692 NPC254886
Remote Similarity 0.5692 NPC7392
Remote Similarity 0.569 NPC478117
Remote Similarity 0.5686 NPC116934
Remote Similarity 0.5682 NPC280532
Remote Similarity 0.5672 NPC59558
Remote Similarity 0.5672 NPC315285
Remote Similarity 0.5667 NPC320421
Remote Similarity 0.5667 NPC474084
Remote Similarity 0.566 NPC197467
Remote Similarity 0.5652 NPC269641
Remote Similarity 0.5652 NPC177030
Remote Similarity 0.5645 NPC317025
Remote Similarity 0.5645 NPC326645
Remote Similarity 0.5645 NPC113293
Remote Similarity 0.5645 NPC329416
Remote Similarity 0.5645 NPC217537
Remote Similarity 0.5645 NPC317177
Remote Similarity 0.5645 NPC40082
Remote Similarity 0.5645 NPC151648
Remote Similarity 0.5636 NPC288381
Remote Similarity 0.5636 NPC20934

Drug Structure

External Identifiers

TTD   DIB005191
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  172.07
ALogP  0.2108
MLogP  1.9
XLogP  0.874
HDA  4
HBD  2
Rotatable Bonds  8
TPSA  74.6
RO5 Violation  0