Drug Information

Drug ID:  NPD1037
Drug Name:  
Molecular Formula:  C13H16N2O2
Canonical SMILES:  OC(=O)CCCCCc1cccc2n1cnc2
Standard InCHI:  InChI=1S/C13H16N2O2/c16-13(17)8-3-1-2-5-11-6-4-7-12-9-14-10-15(11)12/h4,6-7,9-10H,1-3,5,8H2,(H,16,17)
Standard InCHIKey:  LIFOFTJHFFTNRV-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1037

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 0.7571 NPC317054
Intermediate Similarity 0.7486 NPC62749
Intermediate Similarity 0.7374 NPC469938
Intermediate Similarity 0.7368 NPC474916
Intermediate Similarity 0.7312 NPC472289
Intermediate Similarity 0.7191 NPC56233
Intermediate Similarity 0.7151 NPC78020
Intermediate Similarity 0.7128 NPC57398
Intermediate Similarity 0.7114 NPC282247
Intermediate Similarity 0.7088 NPC110500
Intermediate Similarity 0.7088 NPC149155
Intermediate Similarity 0.7088 NPC203468
Intermediate Similarity 0.7077 NPC54537
Intermediate Similarity 0.7065 NPC248462
Intermediate Similarity 0.7059 NPC476341
Intermediate Similarity 0.7056 NPC473376
Intermediate Similarity 0.7049 NPC267885
Intermediate Similarity 0.7048 NPC328029
Intermediate Similarity 0.7037 NPC171393
Intermediate Similarity 0.7037 NPC295452
Intermediate Similarity 0.7035 NPC116555
Intermediate Similarity 0.7005 NPC285923
Intermediate Similarity 0.7 NPC42483
Remote Similarity 0.6973 NPC213468
Remote Similarity 0.6973 NPC248041
Remote Similarity 0.6973 NPC283219
Remote Similarity 0.6973 NPC126709
Remote Similarity 0.6966 NPC25899
Remote Similarity 0.6932 NPC120070
Remote Similarity 0.6927 NPC48192
Remote Similarity 0.6919 NPC14113
Remote Similarity 0.6919 NPC64436
Remote Similarity 0.6919 NPC84827
Remote Similarity 0.6919 NPC145885
Remote Similarity 0.6919 NPC111275
Remote Similarity 0.691 NPC293487
Remote Similarity 0.6889 NPC478182
Remote Similarity 0.6887 NPC69843
Remote Similarity 0.6882 NPC55772
Remote Similarity 0.6875 NPC473763
Remote Similarity 0.6875 NPC117244
Remote Similarity 0.6872 NPC470204
Remote Similarity 0.6867 NPC322488
Remote Similarity 0.6859 NPC321708
Remote Similarity 0.6854 NPC129721
Remote Similarity 0.685 NPC238457
Remote Similarity 0.6845 NPC24864
Remote Similarity 0.6842 NPC235684
Remote Similarity 0.6839 NPC470111
Remote Similarity 0.6833 NPC470203
Remote Similarity 0.6814 NPC471603
Remote Similarity 0.6813 NPC41717
Remote Similarity 0.6808 NPC116622
Remote Similarity 0.6806 NPC472323
Remote Similarity 0.6805 NPC65408
Remote Similarity 0.68 NPC282531
Remote Similarity 0.6796 NPC478184
Remote Similarity 0.6782 NPC302159
Remote Similarity 0.678 NPC54744
Remote Similarity 0.6768 NPC471313
Remote Similarity 0.6768 NPC471311
Remote Similarity 0.6765 NPC54981
Remote Similarity 0.6757 NPC477976
Remote Similarity 0.6755 NPC15840
Remote Similarity 0.6746 NPC216159
Remote Similarity 0.674 NPC253687
Remote Similarity 0.674 NPC225018
Remote Similarity 0.674 NPC478185
Remote Similarity 0.6739 NPC32534
Remote Similarity 0.6738 NPC183662
Remote Similarity 0.6738 NPC217372
Remote Similarity 0.6738 NPC15573
Remote Similarity 0.6737 NPC46895
Remote Similarity 0.6737 NPC228835
Remote Similarity 0.6721 NPC478183
Remote Similarity 0.672 NPC71037
Remote Similarity 0.672 NPC113626
Remote Similarity 0.6717 NPC81535
Remote Similarity 0.6716 NPC472259
Remote Similarity 0.6715 NPC147983
Remote Similarity 0.6715 NPC177996
Remote Similarity 0.6707 NPC324611
Remote Similarity 0.6706 NPC472288
Remote Similarity 0.6702 NPC219336
Remote Similarity 0.6702 NPC11126
Remote Similarity 0.6685 NPC469760
Remote Similarity 0.6685 NPC25008
Remote Similarity 0.6685 NPC259644
Remote Similarity 0.6685 NPC469763
Remote Similarity 0.6685 NPC73952
Remote Similarity 0.6685 NPC469786
Remote Similarity 0.6685 NPC469765
Remote Similarity 0.6684 NPC143533
Remote Similarity 0.6682 NPC156003
Remote Similarity 0.6667 NPC314281
Remote Similarity 0.6667 NPC94752
Remote Similarity 0.6667 NPC61011
Remote Similarity 0.6667 NPC469762
Remote Similarity 0.6667 NPC40530
Remote Similarity 0.6667 NPC315555
Remote Similarity 0.6649 NPC164664
Remote Similarity 0.6649 NPC91895
Remote Similarity 0.6649 NPC472119
Remote Similarity 0.6648 NPC75540
Remote Similarity 0.6648 NPC70922
Remote Similarity 0.6648 NPC211572
Remote Similarity 0.6648 NPC80597
Remote Similarity 0.6648 NPC212376
Remote Similarity 0.6635 NPC62995
Remote Similarity 0.6632 NPC191415
Remote Similarity 0.6632 NPC17059
Remote Similarity 0.663 NPC300238
Remote Similarity 0.6629 NPC472260
Remote Similarity 0.6618 NPC221100
Remote Similarity 0.6618 NPC234078
Remote Similarity 0.6618 NPC71238
Remote Similarity 0.6616 NPC262898
Remote Similarity 0.6614 NPC265710
Remote Similarity 0.6611 NPC469785
Remote Similarity 0.6603 NPC267811
Remote Similarity 0.6602 NPC242923
Remote Similarity 0.6599 NPC202812
Remote Similarity 0.6598 NPC175474
Remote Similarity 0.6597 NPC102755
Remote Similarity 0.6597 NPC48938
Remote Similarity 0.6593 NPC122141
Remote Similarity 0.6591 NPC63545
Remote Similarity 0.6583 NPC212213
Remote Similarity 0.6579 NPC16659
Remote Similarity 0.6579 NPC73994
Remote Similarity 0.6567 NPC469308
Remote Similarity 0.6566 NPC179701
Remote Similarity 0.6566 NPC470138
Remote Similarity 0.6565 NPC74619
Remote Similarity 0.6561 NPC83774
Remote Similarity 0.6561 NPC234987
Remote Similarity 0.6556 NPC476297
Remote Similarity 0.6556 NPC476219
Remote Similarity 0.6554 NPC179787
Remote Similarity 0.6554 NPC469811
Remote Similarity 0.6554 NPC114209
Remote Similarity 0.6554 NPC201380
Remote Similarity 0.6546 NPC278434
Remote Similarity 0.6541 NPC49217
Remote Similarity 0.6537 NPC266249
Remote Similarity 0.6536 NPC469975
Remote Similarity 0.6534 NPC314372
Remote Similarity 0.6526 NPC12649
Remote Similarity 0.6524 NPC14651
Remote Similarity 0.6524 NPC121658
Remote Similarity 0.6522 NPC72956
Remote Similarity 0.6522 NPC311276
Remote Similarity 0.6517 NPC321911
Remote Similarity 0.6515 NPC289299
Remote Similarity 0.6515 NPC57994
Remote Similarity 0.6513 NPC213629
Remote Similarity 0.6509 NPC471322
Remote Similarity 0.6503 NPC279918
Remote Similarity 0.65 NPC239954
Remote Similarity 0.6495 NPC478077
Remote Similarity 0.6495 NPC64216
Remote Similarity 0.6492 NPC469896
Remote Similarity 0.6491 NPC210947
Remote Similarity 0.649 NPC6865
Remote Similarity 0.649 NPC153980
Remote Similarity 0.648 NPC40070
Remote Similarity 0.648 NPC83111
Remote Similarity 0.6477 NPC207851
Remote Similarity 0.6477 NPC108011
Remote Similarity 0.6474 NPC240088
Remote Similarity 0.6474 NPC473380
Remote Similarity 0.6473 NPC123839
Remote Similarity 0.6471 NPC476518
Remote Similarity 0.6468 NPC21461
Remote Similarity 0.6468 NPC293917
Remote Similarity 0.6467 NPC282231
Remote Similarity 0.6465 NPC198673
Remote Similarity 0.6458 NPC266551
Remote Similarity 0.6458 NPC161887
Remote Similarity 0.6458 NPC219963
Remote Similarity 0.6455 NPC469529
Remote Similarity 0.6453 NPC211813
Remote Similarity 0.6453 NPC29702
Remote Similarity 0.6452 NPC160105
Remote Similarity 0.6452 NPC474561
Remote Similarity 0.6452 NPC114637
Remote Similarity 0.6452 NPC49954
Remote Similarity 0.645 NPC272483
Remote Similarity 0.645 NPC126634
Remote Similarity 0.6448 NPC477591
Remote Similarity 0.6447 NPC210123
Remote Similarity 0.6447 NPC472097
Remote Similarity 0.6445 NPC238945
Remote Similarity 0.6443 NPC282103
Remote Similarity 0.6442 NPC320968
Remote Similarity 0.6438 NPC84268
Remote Similarity 0.6429 NPC313823
Remote Similarity 0.6425 NPC159125
Remote Similarity 0.6425 NPC243058
Remote Similarity 0.6425 NPC478158

Drug Structure

External Identifiers

TTD   DNC003737
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   55390
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  232.12
ALogP  -0.8002
MLogP  2.45
XLogP  2.787
HDA  4
HBD  1
Rotatable Bonds  7
TPSA  54.6
RO5 Violation  0