Drug Information

Drug ID:  NPD6138
Drug Name:  
Molecular Formula:  C25H19NO3
Canonical SMILES:  OC(=O)c1cc(ccc1O)n1c2CCc3c(c2cc1c1ccccc1)cccc3
Standard InCHI:  InChI=1S/C25H19NO3/c27-24-13-11-18(14-21(24)25(28)29)26-22-12-10-16-6-4-5-9-19(16)20(22)15-23(26)17-7-2-1-3-8-17/h1-9,11,13-15,27H,10,12H2,(H,28,29)
Standard InCHIKey:  HAWWPSYXSLJRBO-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD6138

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 0.8039 NPC9894
Intermediate Similarity 0.7831 NPC303225
Intermediate Similarity 0.7799 NPC3207
Intermediate Similarity 0.7692 NPC23294
Intermediate Similarity 0.7688 NPC199737
Intermediate Similarity 0.7644 NPC303951
Intermediate Similarity 0.7633 NPC86834
Intermediate Similarity 0.7633 NPC210828
Intermediate Similarity 0.7617 NPC280799
Intermediate Similarity 0.7576 NPC183805
Intermediate Similarity 0.7576 NPC246700
Intermediate Similarity 0.757 NPC174760
Intermediate Similarity 0.7563 NPC194040
Intermediate Similarity 0.75 NPC280714
Intermediate Similarity 0.7489 NPC6786
Intermediate Similarity 0.7487 NPC128751
Intermediate Similarity 0.7465 NPC51388
Intermediate Similarity 0.7464 NPC39679
Intermediate Similarity 0.745 NPC106833
Intermediate Similarity 0.745 NPC469497
Intermediate Similarity 0.7448 NPC112336
Intermediate Similarity 0.7448 NPC474814
Intermediate Similarity 0.7437 NPC206186
Intermediate Similarity 0.743 NPC293151
Intermediate Similarity 0.743 NPC169402
Intermediate Similarity 0.7418 NPC116238
Intermediate Similarity 0.7411 NPC243058
Intermediate Similarity 0.7407 NPC150239
Intermediate Similarity 0.7402 NPC90229
Intermediate Similarity 0.7402 NPC153042
Intermediate Similarity 0.7389 NPC276517
Intermediate Similarity 0.7374 NPC203635
Intermediate Similarity 0.7368 NPC300156
Intermediate Similarity 0.7366 NPC474916
Intermediate Similarity 0.7366 NPC473187
Intermediate Similarity 0.7358 NPC294375
Intermediate Similarity 0.7349 NPC246658
Intermediate Similarity 0.734 NPC45850
Intermediate Similarity 0.7315 NPC247803
Intermediate Similarity 0.7311 NPC124086
Intermediate Similarity 0.7304 NPC181502
Intermediate Similarity 0.7304 NPC85066
Intermediate Similarity 0.7302 NPC469928
Intermediate Similarity 0.73 NPC90415
Intermediate Similarity 0.7296 NPC219848
Intermediate Similarity 0.7288 NPC89549
Intermediate Similarity 0.7282 NPC102008
Intermediate Similarity 0.7277 NPC87413
Intermediate Similarity 0.7265 NPC474701
Intermediate Similarity 0.7259 NPC256268
Intermediate Similarity 0.7256 NPC118228
Intermediate Similarity 0.7251 NPC283117
Intermediate Similarity 0.7251 NPC53344
Intermediate Similarity 0.7245 NPC84347
Intermediate Similarity 0.7238 NPC314648
Intermediate Similarity 0.7232 NPC132329
Intermediate Similarity 0.7215 NPC121069
Intermediate Similarity 0.7213 NPC323798
Intermediate Similarity 0.7212 NPC213308
Intermediate Similarity 0.7196 NPC220337
Intermediate Similarity 0.7192 NPC144381
Intermediate Similarity 0.7176 NPC190401
Intermediate Similarity 0.7176 NPC239763
Intermediate Similarity 0.7175 NPC274640
Intermediate Similarity 0.7173 NPC322644
Intermediate Similarity 0.7172 NPC88363
Intermediate Similarity 0.7171 NPC230403
Intermediate Similarity 0.717 NPC193238
Intermediate Similarity 0.7169 NPC276657
Intermediate Similarity 0.7156 NPC46561
Intermediate Similarity 0.7155 NPC218388
Intermediate Similarity 0.7143 NPC474409
Intermediate Similarity 0.7136 NPC271792
Intermediate Similarity 0.7135 NPC475983
Intermediate Similarity 0.713 NPC316181
Intermediate Similarity 0.713 NPC151781
Intermediate Similarity 0.713 NPC74562
Intermediate Similarity 0.7123 NPC313796
Intermediate Similarity 0.7123 NPC314855
Intermediate Similarity 0.7123 NPC313345
Intermediate Similarity 0.7123 NPC315638
Intermediate Similarity 0.7123 NPC45190
Intermediate Similarity 0.7115 NPC472284
Intermediate Similarity 0.711 NPC191088
Intermediate Similarity 0.711 NPC13599
Intermediate Similarity 0.711 NPC268393
Intermediate Similarity 0.711 NPC303384
Intermediate Similarity 0.711 NPC298840
Intermediate Similarity 0.711 NPC3214
Intermediate Similarity 0.7104 NPC144452
Intermediate Similarity 0.7097 NPC237740
Intermediate Similarity 0.7089 NPC315545
Intermediate Similarity 0.7089 NPC4687
Intermediate Similarity 0.7089 NPC314297
Intermediate Similarity 0.7089 NPC193777
Intermediate Similarity 0.7089 NPC270918
Intermediate Similarity 0.7089 NPC321428
Intermediate Similarity 0.7083 NPC308137
Intermediate Similarity 0.7083 NPC310211
Intermediate Similarity 0.7079 NPC94943
Intermediate Similarity 0.7078 NPC184408
Intermediate Similarity 0.7076 NPC472588
Intermediate Similarity 0.707 NPC470020
Intermediate Similarity 0.707 NPC309845
Intermediate Similarity 0.7069 NPC160898
Intermediate Similarity 0.7064 NPC322064
Intermediate Similarity 0.7064 NPC330009
Intermediate Similarity 0.7059 NPC198503
Intermediate Similarity 0.7056 NPC171787
Intermediate Similarity 0.7051 NPC31700
Intermediate Similarity 0.7051 NPC250448
Intermediate Similarity 0.7048 NPC45459
Intermediate Similarity 0.7048 NPC315491
Intermediate Similarity 0.7045 NPC74360
Intermediate Similarity 0.7044 NPC160381
Intermediate Similarity 0.7035 NPC119006
Intermediate Similarity 0.7032 NPC27041
Intermediate Similarity 0.703 NPC190007
Intermediate Similarity 0.7028 NPC476098
Intermediate Similarity 0.7028 NPC317572
Intermediate Similarity 0.7017 NPC472589
Intermediate Similarity 0.7014 NPC469439
Intermediate Similarity 0.7014 NPC471944
Intermediate Similarity 0.701 NPC278434
Intermediate Similarity 0.7005 NPC219087
Intermediate Similarity 0.7005 NPC48353
Remote Similarity 0.6995 NPC241025
Remote Similarity 0.6991 NPC314834
Remote Similarity 0.6986 NPC156704
Remote Similarity 0.6981 NPC211813
Remote Similarity 0.698 NPC212535
Remote Similarity 0.6977 NPC470931
Remote Similarity 0.6971 NPC146724
Remote Similarity 0.696 NPC316065
Remote Similarity 0.696 NPC474688
Remote Similarity 0.696 NPC289905
Remote Similarity 0.6957 NPC280964
Remote Similarity 0.6957 NPC141915
Remote Similarity 0.6957 NPC114335
Remote Similarity 0.6954 NPC471778
Remote Similarity 0.6952 NPC306376
Remote Similarity 0.6948 NPC134848
Remote Similarity 0.6948 NPC200836
Remote Similarity 0.6944 NPC325297
Remote Similarity 0.6944 NPC61038
Remote Similarity 0.6944 NPC284102
Remote Similarity 0.6941 NPC16066
Remote Similarity 0.694 NPC475844
Remote Similarity 0.694 NPC210296
Remote Similarity 0.6937 NPC225279
Remote Similarity 0.693 NPC207686
Remote Similarity 0.693 NPC473186
Remote Similarity 0.6923 NPC208522
Remote Similarity 0.692 NPC314633
Remote Similarity 0.6913 NPC35042
Remote Similarity 0.6912 NPC132751
Remote Similarity 0.6912 NPC295158
Remote Similarity 0.6912 NPC269367
Remote Similarity 0.6905 NPC78767
Remote Similarity 0.6905 NPC473814
Remote Similarity 0.6904 NPC478080
Remote Similarity 0.6895 NPC39500
Remote Similarity 0.689 NPC93390
Remote Similarity 0.6889 NPC97746
Remote Similarity 0.6884 NPC175602
Remote Similarity 0.6884 NPC472287
Remote Similarity 0.6884 NPC472286
Remote Similarity 0.6884 NPC471294
Remote Similarity 0.6883 NPC15801
Remote Similarity 0.6875 NPC99666
Remote Similarity 0.6875 NPC220851
Remote Similarity 0.6875 NPC478083
Remote Similarity 0.6872 NPC252251
Remote Similarity 0.687 NPC39370
Remote Similarity 0.6861 NPC472099
Remote Similarity 0.686 NPC83111
Remote Similarity 0.6857 NPC227824
Remote Similarity 0.6852 NPC249583
Remote Similarity 0.6852 NPC88008
Remote Similarity 0.6849 NPC67401
Remote Similarity 0.6849 NPC183537
Remote Similarity 0.6849 NPC472098
Remote Similarity 0.6847 NPC96321
Remote Similarity 0.6847 NPC264285
Remote Similarity 0.6844 NPC322482
Remote Similarity 0.6842 NPC278525
Remote Similarity 0.6842 NPC209174
Remote Similarity 0.6833 NPC62995
Remote Similarity 0.6829 NPC282103
Remote Similarity 0.6825 NPC141454
Remote Similarity 0.6825 NPC243834
Remote Similarity 0.6825 NPC70956
Remote Similarity 0.6823 NPC200743
Remote Similarity 0.6822 NPC57398
Remote Similarity 0.682 NPC470280
Remote Similarity 0.6818 NPC207866
Remote Similarity 0.6818 NPC129897
Remote Similarity 0.6818 NPC44161
Remote Similarity 0.6812 NPC477531
Remote Similarity 0.6812 NPC477112

Drug Structure

External Identifiers

TTD   DIB001363
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   40821
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  381.14
ALogP  -0.3689
MLogP  3.77
XLogP  8.92
HDA  3
HBD  2
Rotatable Bonds  5
TPSA  61.94
RO5 Violation  1