Drug Information

Drug ID:  NPD1049
Drug Name:  
Molecular Formula:  C13H16O3
Canonical SMILES:  C1=CCC2(CC1)COC(OC2)c1ccco1
Standard InCHI:  InChI=1S/C13H16O3/c1-2-6-13(7-3-1)9-15-12(16-10-13)11-5-4-8-14-11/h1-2,4-5,8,12H,3,6-7,9-10H2
Standard InCHIKey:  ODVKSTFPQDVPJZ-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1049

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
Intermediate Similarity 0.8182 NPC229387
Intermediate Similarity 0.7815 NPC217226
Intermediate Similarity 0.7744 NPC52035
Intermediate Similarity 0.7698 NPC212729
Intermediate Similarity 0.7698 NPC311987
Intermediate Similarity 0.7661 NPC209111
Intermediate Similarity 0.7642 NPC219969
Intermediate Similarity 0.7578 NPC205523
Intermediate Similarity 0.7538 NPC21831
Intermediate Similarity 0.7538 NPC187547
Intermediate Similarity 0.7518 NPC294470
Intermediate Similarity 0.75 NPC292036
Intermediate Similarity 0.7462 NPC107482
Intermediate Similarity 0.7462 NPC312525
Intermediate Similarity 0.7462 NPC217180
Intermediate Similarity 0.7444 NPC272487
Intermediate Similarity 0.7438 NPC156768
Intermediate Similarity 0.7407 NPC473885
Intermediate Similarity 0.7407 NPC471074
Intermediate Similarity 0.7405 NPC243704
Intermediate Similarity 0.7395 NPC146316
Intermediate Similarity 0.7383 NPC2063
Intermediate Similarity 0.7361 NPC148374
Intermediate Similarity 0.7348 NPC244862
Intermediate Similarity 0.7348 NPC67345
Intermediate Similarity 0.7338 NPC473368
Intermediate Similarity 0.7319 NPC59502
Intermediate Similarity 0.731 NPC79908
Intermediate Similarity 0.7286 NPC473982
Intermediate Similarity 0.728 NPC298087
Intermediate Similarity 0.728 NPC42471
Intermediate Similarity 0.7279 NPC86935
Intermediate Similarity 0.7227 NPC233791
Intermediate Similarity 0.7219 NPC227980
Intermediate Similarity 0.7218 NPC244293
Intermediate Similarity 0.7211 NPC242756
Intermediate Similarity 0.7203 NPC320259
Intermediate Similarity 0.72 NPC7388
Intermediate Similarity 0.7194 NPC208389
Intermediate Similarity 0.7192 NPC80098
Intermediate Similarity 0.7185 NPC270807
Intermediate Similarity 0.7185 NPC174915
Intermediate Similarity 0.7181 NPC276676
Intermediate Similarity 0.7165 NPC473356
Intermediate Similarity 0.7165 NPC471521
Intermediate Similarity 0.7162 NPC137295
Intermediate Similarity 0.7161 NPC1408
Intermediate Similarity 0.7161 NPC246841
Intermediate Similarity 0.7153 NPC215109
Intermediate Similarity 0.7153 NPC170604
Intermediate Similarity 0.7152 NPC219560
Intermediate Similarity 0.7143 NPC87466
Intermediate Similarity 0.7143 NPC206007
Intermediate Similarity 0.7133 NPC71821
Intermediate Similarity 0.7133 NPC10088
Intermediate Similarity 0.7124 NPC289438
Intermediate Similarity 0.7124 NPC147168
Intermediate Similarity 0.7123 NPC282973
Intermediate Similarity 0.7121 NPC476014
Intermediate Similarity 0.7121 NPC476031
Intermediate Similarity 0.7121 NPC328451
Intermediate Similarity 0.7114 NPC195920
Intermediate Similarity 0.7113 NPC293253
Intermediate Similarity 0.7105 NPC228906
Intermediate Similarity 0.7105 NPC469416
Intermediate Similarity 0.7105 NPC88886
Intermediate Similarity 0.7105 NPC471348
Intermediate Similarity 0.7105 NPC104172
Intermediate Similarity 0.7101 NPC120066
Intermediate Similarity 0.7099 NPC252004
Intermediate Similarity 0.7095 NPC27220
Intermediate Similarity 0.709 NPC137710
Intermediate Similarity 0.709 NPC4898
Intermediate Similarity 0.708 NPC65735
Intermediate Similarity 0.708 NPC118853
Intermediate Similarity 0.708 NPC188377
Intermediate Similarity 0.7077 NPC22678
Intermediate Similarity 0.7068 NPC131801
Intermediate Similarity 0.7068 NPC227660
Intermediate Similarity 0.7067 NPC475864
Intermediate Similarity 0.7067 NPC474044
Intermediate Similarity 0.7067 NPC291153
Intermediate Similarity 0.7063 NPC473753
Intermediate Similarity 0.7063 NPC473766
Intermediate Similarity 0.7063 NPC288209
Intermediate Similarity 0.7059 NPC131874
Intermediate Similarity 0.7059 NPC473379
Intermediate Similarity 0.7059 NPC471549
Intermediate Similarity 0.705 NPC246392
Intermediate Similarity 0.705 NPC184391
Intermediate Similarity 0.7044 NPC146991
Intermediate Similarity 0.7042 NPC471817
Intermediate Similarity 0.7039 NPC22137
Intermediate Similarity 0.7034 NPC307401
Intermediate Similarity 0.7029 NPC471559
Intermediate Similarity 0.7027 NPC65833
Intermediate Similarity 0.7027 NPC245219
Intermediate Similarity 0.7027 NPC263337
Intermediate Similarity 0.7027 NPC31081
Intermediate Similarity 0.702 NPC25496
Intermediate Similarity 0.702 NPC476938
Intermediate Similarity 0.702 NPC476937
Intermediate Similarity 0.7015 NPC254958
Intermediate Similarity 0.7015 NPC291619
Intermediate Similarity 0.7014 NPC14650
Intermediate Similarity 0.7013 NPC23253
Intermediate Similarity 0.7007 NPC90296
Intermediate Similarity 0.7007 NPC278076
Intermediate Similarity 0.7006 NPC116639
Intermediate Similarity 0.7006 NPC262872
Intermediate Similarity 0.7 NPC26532
Intermediate Similarity 0.7 NPC105249
Intermediate Similarity 0.7 NPC475779
Remote Similarity 0.6993 NPC476936
Remote Similarity 0.6993 NPC228842
Remote Similarity 0.6992 NPC316062
Remote Similarity 0.6992 NPC474987
Remote Similarity 0.6987 NPC3273
Remote Similarity 0.6986 NPC472376
Remote Similarity 0.6985 NPC97566
Remote Similarity 0.6985 NPC474136
Remote Similarity 0.6981 NPC476035
Remote Similarity 0.6981 NPC475039
Remote Similarity 0.6981 NPC109238
Remote Similarity 0.6981 NPC14499
Remote Similarity 0.698 NPC22248
Remote Similarity 0.698 NPC110305
Remote Similarity 0.6978 NPC74612
Remote Similarity 0.6977 NPC177331
Remote Similarity 0.6975 NPC302392
Remote Similarity 0.6974 NPC218685
Remote Similarity 0.6974 NPC474220
Remote Similarity 0.6974 NPC471618
Remote Similarity 0.6974 NPC476942
Remote Similarity 0.6974 NPC476941
Remote Similarity 0.6974 NPC474255
Remote Similarity 0.6966 NPC303217
Remote Similarity 0.6966 NPC38101
Remote Similarity 0.6963 NPC473969
Remote Similarity 0.6962 NPC15764
Remote Similarity 0.6959 NPC248795
Remote Similarity 0.6953 NPC140688
Remote Similarity 0.695 NPC146540
Remote Similarity 0.6948 NPC471000
Remote Similarity 0.6948 NPC473966
Remote Similarity 0.6947 NPC26157
Remote Similarity 0.6947 NPC1811
Remote Similarity 0.6939 NPC107571
Remote Similarity 0.6939 NPC202260
Remote Similarity 0.6937 NPC159520
Remote Similarity 0.6937 NPC261184
Remote Similarity 0.6934 NPC289911
Remote Similarity 0.6934 NPC283284
Remote Similarity 0.6933 NPC471028
Remote Similarity 0.6929 NPC137570
Remote Similarity 0.6929 NPC95567
Remote Similarity 0.6929 NPC319140
Remote Similarity 0.6929 NPC474830
Remote Similarity 0.6928 NPC474270
Remote Similarity 0.6928 NPC475904
Remote Similarity 0.6923 NPC471544
Remote Similarity 0.6923 NPC473344
Remote Similarity 0.6918 NPC139876
Remote Similarity 0.6917 NPC28054
Remote Similarity 0.6917 NPC150895
Remote Similarity 0.6913 NPC473152
Remote Similarity 0.6912 NPC474817
Remote Similarity 0.6906 NPC474829
Remote Similarity 0.6906 NPC179354
Remote Similarity 0.6903 NPC294511
Remote Similarity 0.6903 NPC175617
Remote Similarity 0.6903 NPC121615
Remote Similarity 0.6901 NPC21460
Remote Similarity 0.6899 NPC288084
Remote Similarity 0.6897 NPC158525
Remote Similarity 0.6892 NPC201370
Remote Similarity 0.6892 NPC473983
Remote Similarity 0.689 NPC135370
Remote Similarity 0.6887 NPC37488
Remote Similarity 0.6887 NPC245522
Remote Similarity 0.6887 NPC34056
Remote Similarity 0.6887 NPC114513
Remote Similarity 0.6884 NPC16922
Remote Similarity 0.6884 NPC256167
Remote Similarity 0.6884 NPC475818
Remote Similarity 0.6884 NPC476351
Remote Similarity 0.6883 NPC475170
Remote Similarity 0.6883 NPC212257
Remote Similarity 0.6883 NPC205054
Remote Similarity 0.6883 NPC46551
Remote Similarity 0.6879 NPC60973
Remote Similarity 0.6879 NPC209364
Remote Similarity 0.6879 NPC140750
Remote Similarity 0.6879 NPC284353
Remote Similarity 0.6879 NPC286683
Remote Similarity 0.6875 NPC309335
Remote Similarity 0.6875 NPC296540
Remote Similarity 0.6875 NPC99968
Remote Similarity 0.6875 NPC470740
Remote Similarity 0.6875 NPC470859

Drug Structure

External Identifiers

TTD   DNC001488
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   105102
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  220.11
ALogP  0.4303
MLogP  2.56
XLogP  2.577
HDA  2
HBD  0
Rotatable Bonds  1
TPSA  31.6
RO5 Violation  0