Drug Information

Drug ID:  NPD1031
Drug Name:  U-80816
Molecular Formula:  C13H16N2O
Canonical SMILES:  O=C1CCCN1CC#CCn1cccc1C
Standard InCHI:  InChI=1S/C13H16N2O/c1-12-6-4-10-14(12)8-2-3-9-15-11-5-7-13(15)16/h4,6,10H,5,7-9,11H2,1H3
Standard InCHIKey:  RBCXUJODVKKGBN-UHFFFAOYSA-N
Max Developmental Stage:  Discontinued
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD1031

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 0.8069 NPC472260
Intermediate Similarity 0.7986 NPC65408
Intermediate Similarity 0.7986 NPC472288
Intermediate Similarity 0.7868 NPC71236
Intermediate Similarity 0.754 NPC231655
Intermediate Similarity 0.7438 NPC64436
Intermediate Similarity 0.7343 NPC291517
Intermediate Similarity 0.731 NPC104049
Intermediate Similarity 0.7279 NPC265605
Intermediate Similarity 0.7279 NPC182570
Intermediate Similarity 0.7279 NPC48564
Intermediate Similarity 0.7239 NPC314281
Intermediate Similarity 0.7239 NPC40530
Intermediate Similarity 0.7222 NPC23215
Intermediate Similarity 0.7215 NPC114637
Intermediate Similarity 0.72 NPC83987
Intermediate Similarity 0.7163 NPC313823
Intermediate Similarity 0.7152 NPC270834
Intermediate Similarity 0.7123 NPC150259
Intermediate Similarity 0.7107 NPC56233
Intermediate Similarity 0.7099 NPC469529
Intermediate Similarity 0.7089 NPC478182
Intermediate Similarity 0.7081 NPC54214
Intermediate Similarity 0.7078 NPC200214
Intermediate Similarity 0.7006 NPC293487
Intermediate Similarity 0.7 NPC76540
Remote Similarity 0.6985 NPC471402
Remote Similarity 0.6985 NPC297486
Remote Similarity 0.6985 NPC240136
Remote Similarity 0.698 NPC238499
Remote Similarity 0.697 NPC248462
Remote Similarity 0.697 NPC27802
Remote Similarity 0.6966 NPC330326
Remote Similarity 0.6962 NPC473706
Remote Similarity 0.6948 NPC473878
Remote Similarity 0.6939 NPC328029
Remote Similarity 0.6937 NPC233380
Remote Similarity 0.6928 NPC100726
Remote Similarity 0.6923 NPC477815
Remote Similarity 0.6913 NPC73767
Remote Similarity 0.6908 NPC314372
Remote Similarity 0.6901 NPC169625
Remote Similarity 0.6901 NPC202957
Remote Similarity 0.6887 NPC190296
Remote Similarity 0.6879 NPC27740
Remote Similarity 0.6875 NPC478184
Remote Similarity 0.6867 NPC265710
Remote Similarity 0.6867 NPC11126
Remote Similarity 0.6864 NPC308931
Remote Similarity 0.6864 NPC99939
Remote Similarity 0.686 NPC210123
Remote Similarity 0.6853 NPC471313
Remote Similarity 0.6853 NPC471311
Remote Similarity 0.6842 NPC213629
Remote Similarity 0.6826 NPC16659
Remote Similarity 0.6815 NPC75135
Remote Similarity 0.6813 NPC478185
Remote Similarity 0.681 NPC91895
Remote Similarity 0.6809 NPC290094
Remote Similarity 0.6807 NPC473380
Remote Similarity 0.6807 NPC240088
Remote Similarity 0.68 NPC110126
Remote Similarity 0.6797 NPC470440
Remote Similarity 0.6795 NPC470679
Remote Similarity 0.6795 NPC217021
Remote Similarity 0.679 NPC478183
Remote Similarity 0.6784 NPC17059
Remote Similarity 0.6781 NPC256893
Remote Similarity 0.6779 NPC84911
Remote Similarity 0.6777 NPC14223
Remote Similarity 0.6772 NPC169586
Remote Similarity 0.6772 NPC213774
Remote Similarity 0.6761 NPC476322
Remote Similarity 0.6755 NPC469768
Remote Similarity 0.6755 NPC469783
Remote Similarity 0.6755 NPC469779
Remote Similarity 0.6755 NPC469767
Remote Similarity 0.6755 NPC469780
Remote Similarity 0.6755 NPC469784
Remote Similarity 0.6755 NPC469761
Remote Similarity 0.6752 NPC281094
Remote Similarity 0.6741 NPC235843
Remote Similarity 0.6731 NPC53947
Remote Similarity 0.6731 NPC24678
Remote Similarity 0.6731 NPC105818
Remote Similarity 0.673 NPC27296
Remote Similarity 0.673 NPC129721
Remote Similarity 0.6725 NPC476527
Remote Similarity 0.6711 NPC29886
Remote Similarity 0.6711 NPC469766
Remote Similarity 0.6711 NPC261195
Remote Similarity 0.6711 NPC96102
Remote Similarity 0.6708 NPC194881
Remote Similarity 0.6708 NPC242116
Remote Similarity 0.6707 NPC32534
Remote Similarity 0.6706 NPC228835
Remote Similarity 0.6691 NPC473901
Remote Similarity 0.669 NPC46358
Remote Similarity 0.669 NPC471589
Remote Similarity 0.669 NPC89490
Remote Similarity 0.6688 NPC285731
Remote Similarity 0.6688 NPC467188
Remote Similarity 0.6688 NPC70406
Remote Similarity 0.6688 NPC159856
Remote Similarity 0.6687 NPC92796
Remote Similarity 0.6687 NPC135141
Remote Similarity 0.6687 NPC469938
Remote Similarity 0.6667 NPC251722
Remote Similarity 0.6667 NPC476566
Remote Similarity 0.6667 NPC82295
Remote Similarity 0.6667 NPC476418
Remote Similarity 0.6667 NPC476460
Remote Similarity 0.6667 NPC324611
Remote Similarity 0.6667 NPC105127
Remote Similarity 0.6667 NPC314102
Remote Similarity 0.6646 NPC469760
Remote Similarity 0.6646 NPC469786
Remote Similarity 0.6646 NPC469763
Remote Similarity 0.6646 NPC25008
Remote Similarity 0.6646 NPC469765
Remote Similarity 0.6646 NPC259644
Remote Similarity 0.6646 NPC73952
Remote Similarity 0.6645 NPC288838
Remote Similarity 0.6644 NPC475105
Remote Similarity 0.6644 NPC475090
Remote Similarity 0.6644 NPC329896
Remote Similarity 0.6628 NPC94752
Remote Similarity 0.6627 NPC161861
Remote Similarity 0.6624 NPC40070
Remote Similarity 0.6622 NPC322488
Remote Similarity 0.6621 NPC212125
Remote Similarity 0.6608 NPC477003
Remote Similarity 0.6604 NPC80597
Remote Similarity 0.6604 NPC75540
Remote Similarity 0.6604 NPC211572
Remote Similarity 0.6604 NPC212376
Remote Similarity 0.6604 NPC70922
Remote Similarity 0.6603 NPC471957
Remote Similarity 0.6603 NPC105811
Remote Similarity 0.6603 NPC470111
Remote Similarity 0.6601 NPC277157
Remote Similarity 0.6594 NPC84268
Remote Similarity 0.6592 NPC293917
Remote Similarity 0.6579 NPC316811
Remote Similarity 0.6579 NPC315348
Remote Similarity 0.6579 NPC104483
Remote Similarity 0.6579 NPC32002
Remote Similarity 0.6571 NPC91958
Remote Similarity 0.6568 NPC12649
Remote Similarity 0.6566 NPC226835
Remote Similarity 0.6562 NPC51054
Remote Similarity 0.6561 NPC102664
Remote Similarity 0.6554 NPC471322
Remote Similarity 0.6541 NPC251391
Remote Similarity 0.6536 NPC171317
Remote Similarity 0.6536 NPC279081
Remote Similarity 0.6531 NPC476131
Remote Similarity 0.6529 NPC24864
Remote Similarity 0.6525 NPC11863
Remote Similarity 0.6519 NPC313889
Remote Similarity 0.6519 NPC471655
Remote Similarity 0.6509 NPC14113
Remote Similarity 0.6509 NPC145885
Remote Similarity 0.6509 NPC284775
Remote Similarity 0.6509 NPC84827
Remote Similarity 0.6509 NPC83774
Remote Similarity 0.6503 NPC56856
Remote Similarity 0.6503 NPC329825
Remote Similarity 0.65 NPC33229
Remote Similarity 0.6494 NPC476454
Remote Similarity 0.649 NPC195704
Remote Similarity 0.649 NPC292434
Remote Similarity 0.649 NPC29702
Remote Similarity 0.649 NPC200397
Remote Similarity 0.649 NPC167200
Remote Similarity 0.649 NPC98156
Remote Similarity 0.649 NPC14448
Remote Similarity 0.649 NPC138596
Remote Similarity 0.649 NPC64661
Remote Similarity 0.6486 NPC69914
Remote Similarity 0.6483 NPC146373
Remote Similarity 0.6483 NPC245244
Remote Similarity 0.6483 NPC166424
Remote Similarity 0.6481 NPC80681
Remote Similarity 0.6478 NPC470233
Remote Similarity 0.6477 NPC473763
Remote Similarity 0.6477 NPC117244
Remote Similarity 0.6467 NPC476421
Remote Similarity 0.6467 NPC28096
Remote Similarity 0.6467 NPC227489
Remote Similarity 0.6463 NPC265100
Remote Similarity 0.6463 NPC206148
Remote Similarity 0.6463 NPC306160
Remote Similarity 0.646 NPC469785
Remote Similarity 0.6454 NPC143603
Remote Similarity 0.6447 NPC471312
Remote Similarity 0.6447 NPC114310
Remote Similarity 0.6444 NPC473640
Remote Similarity 0.6442 NPC470680
Remote Similarity 0.6442 NPC100104

Drug Structure

External Identifiers

TTD   DIB007522
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  216.13
ALogP  0.1899
MLogP  2.56
XLogP  1.506
HDA  3
HBD  0
Rotatable Bonds  3
TPSA  25.24
RO5 Violation  0