Drug Information

Drug ID:  NPD615
Drug Name:  
Molecular Formula:  C11H18O3
Canonical SMILES:  CC1CCC(CC1)C(=O)CCC(=O)O
Standard InCHI:  InChI=1S/C11H18O3/c1-8-2-4-9(5-3-8)10(12)6-7-11(13)14/h8-9H,2-7H2,1H3,(H,13,14)
Standard InCHIKey:  JOWMTYWOBJALGB-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD615

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 0.84 NPC314679
Intermediate Similarity 0.82 NPC55023
Intermediate Similarity 0.8077 NPC324793
Intermediate Similarity 0.8077 NPC477878
Intermediate Similarity 0.8 NPC72722
Intermediate Similarity 0.7885 NPC21844
Intermediate Similarity 0.7742 NPC469791
Intermediate Similarity 0.7656 NPC470956
Intermediate Similarity 0.76 NPC325452
Intermediate Similarity 0.76 NPC248763
Intermediate Similarity 0.746 NPC230047
Intermediate Similarity 0.746 NPC19311
Intermediate Similarity 0.7385 NPC469724
Intermediate Similarity 0.7385 NPC100917
Intermediate Similarity 0.7385 NPC281203
Intermediate Similarity 0.7385 NPC31187
Intermediate Similarity 0.7353 NPC317212
Intermediate Similarity 0.7313 NPC472309
Intermediate Similarity 0.7308 NPC74845
Intermediate Similarity 0.7302 NPC234767
Intermediate Similarity 0.7231 NPC41542
Intermediate Similarity 0.7213 NPC475821
Intermediate Similarity 0.7213 NPC469924
Intermediate Similarity 0.72 NPC279026
Intermediate Similarity 0.72 NPC113928
Intermediate Similarity 0.72 NPC261080
Intermediate Similarity 0.72 NPC154186
Intermediate Similarity 0.72 NPC301696
Intermediate Similarity 0.72 NPC14227
Intermediate Similarity 0.72 NPC3531
Intermediate Similarity 0.72 NPC201844
Intermediate Similarity 0.72 NPC301585
Intermediate Similarity 0.7164 NPC108131
Intermediate Similarity 0.7143 NPC305182
Intermediate Similarity 0.7143 NPC474552
Intermediate Similarity 0.7115 NPC289686
Intermediate Similarity 0.7097 NPC478126
Intermediate Similarity 0.7077 NPC477931
Intermediate Similarity 0.7077 NPC42060
Intermediate Similarity 0.7077 NPC268736
Intermediate Similarity 0.7059 NPC45270
Intermediate Similarity 0.7059 NPC135077
Intermediate Similarity 0.7059 NPC59570
Intermediate Similarity 0.7059 NPC215118
Intermediate Similarity 0.7031 NPC128608
Intermediate Similarity 0.7018 NPC314084
Intermediate Similarity 0.7015 NPC474962
Intermediate Similarity 0.7015 NPC196197
Intermediate Similarity 0.7 NPC179858
Remote Similarity 0.6984 NPC306750
Remote Similarity 0.697 NPC130459
Remote Similarity 0.697 NPC478180
Remote Similarity 0.697 NPC474221
Remote Similarity 0.6957 NPC177826
Remote Similarity 0.6957 NPC472813
Remote Similarity 0.6949 NPC319589
Remote Similarity 0.6923 NPC476330
Remote Similarity 0.6923 NPC196924
Remote Similarity 0.6923 NPC216630
Remote Similarity 0.6923 NPC149184
Remote Similarity 0.6923 NPC171736
Remote Similarity 0.6923 NPC209970
Remote Similarity 0.6923 NPC307783
Remote Similarity 0.6885 NPC319279
Remote Similarity 0.6875 NPC235788
Remote Similarity 0.6866 NPC474954
Remote Similarity 0.6866 NPC319007
Remote Similarity 0.6863 NPC118968
Remote Similarity 0.6863 NPC214610
Remote Similarity 0.6863 NPC294085
Remote Similarity 0.6863 NPC183424
Remote Similarity 0.6825 NPC469921
Remote Similarity 0.6818 NPC241949
Remote Similarity 0.6818 NPC103734
Remote Similarity 0.6818 NPC84562
Remote Similarity 0.6812 NPC478227
Remote Similarity 0.68 NPC252843
Remote Similarity 0.6792 NPC67462
Remote Similarity 0.6786 NPC13105
Remote Similarity 0.6769 NPC53642
Remote Similarity 0.6769 NPC470325
Remote Similarity 0.6765 NPC469941
Remote Similarity 0.6765 NPC64466
Remote Similarity 0.6765 NPC319671
Remote Similarity 0.6765 NPC252032
Remote Similarity 0.6765 NPC476734
Remote Similarity 0.6761 NPC155441
Remote Similarity 0.6761 NPC132064
Remote Similarity 0.6761 NPC472311
Remote Similarity 0.6727 NPC108441
Remote Similarity 0.6727 NPC77550
Remote Similarity 0.6724 NPC291724
Remote Similarity 0.6724 NPC274261
Remote Similarity 0.6719 NPC469923
Remote Similarity 0.6716 NPC476626
Remote Similarity 0.6667 NPC268826
Remote Similarity 0.6667 NPC215987
Remote Similarity 0.6667 NPC306805
Remote Similarity 0.6667 NPC255837
Remote Similarity 0.6667 NPC477850
Remote Similarity 0.6667 NPC235586
Remote Similarity 0.6667 NPC470363
Remote Similarity 0.6667 NPC20466
Remote Similarity 0.6667 NPC19305
Remote Similarity 0.6667 NPC477929
Remote Similarity 0.6622 NPC472310
Remote Similarity 0.662 NPC167702
Remote Similarity 0.662 NPC280026
Remote Similarity 0.6618 NPC103647
Remote Similarity 0.6618 NPC36616
Remote Similarity 0.6618 NPC180777
Remote Similarity 0.6618 NPC473225
Remote Similarity 0.6618 NPC290445
Remote Similarity 0.6618 NPC2568
Remote Similarity 0.6618 NPC260319
Remote Similarity 0.6607 NPC328497
Remote Similarity 0.6607 NPC324004
Remote Similarity 0.66 NPC155263
Remote Similarity 0.6579 NPC133391
Remote Similarity 0.6575 NPC477918
Remote Similarity 0.6575 NPC74685
Remote Similarity 0.6575 NPC212661
Remote Similarity 0.6575 NPC112463
Remote Similarity 0.6575 NPC169389
Remote Similarity 0.6575 NPC238227
Remote Similarity 0.6575 NPC307865
Remote Similarity 0.6575 NPC471035
Remote Similarity 0.6571 NPC89310
Remote Similarity 0.6571 NPC311102
Remote Similarity 0.6571 NPC197701
Remote Similarity 0.6571 NPC469940
Remote Similarity 0.6567 NPC473899
Remote Similarity 0.6562 NPC40206
Remote Similarity 0.6562 NPC472021
Remote Similarity 0.6562 NPC302188
Remote Similarity 0.6545 NPC8219
Remote Similarity 0.6538 NPC141634
Remote Similarity 0.6528 NPC39362
Remote Similarity 0.6528 NPC212733
Remote Similarity 0.6522 NPC6120
Remote Similarity 0.6522 NPC327728
Remote Similarity 0.6522 NPC131892
Remote Similarity 0.6522 NPC98711
Remote Similarity 0.6522 NPC321732
Remote Similarity 0.6522 NPC213178
Remote Similarity 0.6522 NPC324607
Remote Similarity 0.6515 NPC314103
Remote Similarity 0.6491 NPC200618
Remote Similarity 0.6491 NPC131770
Remote Similarity 0.6491 NPC106872
Remote Similarity 0.6486 NPC26029
Remote Similarity 0.6486 NPC476810
Remote Similarity 0.6486 NPC185465
Remote Similarity 0.6486 NPC472608
Remote Similarity 0.6479 NPC473699
Remote Similarity 0.6479 NPC35656
Remote Similarity 0.6479 NPC475232
Remote Similarity 0.6479 NPC330659
Remote Similarity 0.6479 NPC36310
Remote Similarity 0.6479 NPC475230
Remote Similarity 0.6479 NPC474755
Remote Similarity 0.6479 NPC475260
Remote Similarity 0.6479 NPC474100
Remote Similarity 0.6479 NPC244708
Remote Similarity 0.6479 NPC310766
Remote Similarity 0.6479 NPC51249
Remote Similarity 0.6479 NPC473775
Remote Similarity 0.6479 NPC161187
Remote Similarity 0.6471 NPC472875
Remote Similarity 0.6471 NPC263161
Remote Similarity 0.6471 NPC286842
Remote Similarity 0.6471 NPC469868
Remote Similarity 0.6471 NPC472984
Remote Similarity 0.6438 NPC104806
Remote Similarity 0.6438 NPC180886
Remote Similarity 0.6438 NPC4209
Remote Similarity 0.6438 NPC474020
Remote Similarity 0.6438 NPC108840
Remote Similarity 0.6429 NPC12438
Remote Similarity 0.6429 NPC18543
Remote Similarity 0.6429 NPC30195
Remote Similarity 0.6429 NPC163020
Remote Similarity 0.6429 NPC476731
Remote Similarity 0.6429 NPC282440
Remote Similarity 0.6429 NPC91369
Remote Similarity 0.6418 NPC157518
Remote Similarity 0.6418 NPC61473
Remote Similarity 0.6406 NPC472019
Remote Similarity 0.6406 NPC226602
Remote Similarity 0.6406 NPC472020
Remote Similarity 0.64 NPC192329
Remote Similarity 0.64 NPC477371
Remote Similarity 0.64 NPC156630
Remote Similarity 0.64 NPC192744
Remote Similarity 0.64 NPC320144
Remote Similarity 0.6389 NPC46610
Remote Similarity 0.6389 NPC38426
Remote Similarity 0.6389 NPC168511
Remote Similarity 0.6389 NPC215030
Remote Similarity 0.6389 NPC159325

Drug Structure

External Identifiers

TTD   DIB012738
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6919096
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  198.13
ALogP  0.5771
MLogP  2.34
XLogP  1.976
HDA  3
HBD  1
Rotatable Bonds  6
TPSA  54.37
RO5 Violation  0