Drug Information

Drug ID:  NPD9451
Drug Name:  
Molecular Formula:  C8H17N3O2
Canonical SMILES:  CC(=N)NCCCCC(C(=O)O)N
Standard InCHI:  InChI=1S/C8H17N3O2/c1-6(9)11-5-3-2-4-7(10)8(12)13/h7H,2-5,10H2,1H3,(H2,9,11)(H,12,13)
Standard InCHIKey:  ONYFNWIHJBLQKE-UHFFFAOYSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9451

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
High Similarity 0.8615 NPC278881
Intermediate Similarity 0.8254 NPC189301
Intermediate Similarity 0.8254 NPC176164
Intermediate Similarity 0.8125 NPC254541
Intermediate Similarity 0.8095 NPC278209
Intermediate Similarity 0.7887 NPC328457
Intermediate Similarity 0.7879 NPC118429
Intermediate Similarity 0.7857 NPC133183
Intermediate Similarity 0.7846 NPC320598
Intermediate Similarity 0.7647 NPC226453
Intermediate Similarity 0.7647 NPC103130
Intermediate Similarity 0.7429 NPC327985
Intermediate Similarity 0.7313 NPC64250
Intermediate Similarity 0.7313 NPC268927
Intermediate Similarity 0.7313 NPC276928
Intermediate Similarity 0.7258 NPC324825
Intermediate Similarity 0.7258 NPC316231
Intermediate Similarity 0.7258 NPC112890
Intermediate Similarity 0.7222 NPC81647
Intermediate Similarity 0.7183 NPC325534
Intermediate Similarity 0.7059 NPC321468
Intermediate Similarity 0.7059 NPC317143
Intermediate Similarity 0.7059 NPC316826
Intermediate Similarity 0.7059 NPC327748
Intermediate Similarity 0.7015 NPC317147
Intermediate Similarity 0.7015 NPC318260
Remote Similarity 0.6957 NPC329564
Remote Similarity 0.6957 NPC327170
Remote Similarity 0.6901 NPC315744
Remote Similarity 0.6901 NPC57420
Remote Similarity 0.6866 NPC38463
Remote Similarity 0.6842 NPC315897
Remote Similarity 0.6835 NPC191774
Remote Similarity 0.6812 NPC321536
Remote Similarity 0.6769 NPC202525
Remote Similarity 0.6716 NPC10915
Remote Similarity 0.6714 NPC143722
Remote Similarity 0.6667 NPC11433
Remote Similarity 0.6667 NPC302003
Remote Similarity 0.6667 NPC245768
Remote Similarity 0.6667 NPC245346
Remote Similarity 0.6667 NPC197087
Remote Similarity 0.6667 NPC190184
Remote Similarity 0.662 NPC322206
Remote Similarity 0.6618 NPC325985
Remote Similarity 0.6613 NPC327698
Remote Similarity 0.6613 NPC118459
Remote Similarity 0.6567 NPC183845
Remote Similarity 0.6567 NPC321118
Remote Similarity 0.6567 NPC279661
Remote Similarity 0.6567 NPC316889
Remote Similarity 0.6562 NPC140872
Remote Similarity 0.6562 NPC93081
Remote Similarity 0.6533 NPC107224
Remote Similarity 0.65 NPC315780
Remote Similarity 0.6471 NPC322573
Remote Similarity 0.6452 NPC323974
Remote Similarity 0.6447 NPC15864
Remote Similarity 0.6437 NPC304454
Remote Similarity 0.6364 NPC50457
Remote Similarity 0.6353 NPC199072
Remote Similarity 0.6351 NPC174304
Remote Similarity 0.6351 NPC325597
Remote Similarity 0.6269 NPC322946
Remote Similarity 0.625 NPC297220
Remote Similarity 0.625 NPC68974
Remote Similarity 0.625 NPC177191
Remote Similarity 0.6234 NPC322274
Remote Similarity 0.6216 NPC289691
Remote Similarity 0.6212 NPC62045
Remote Similarity 0.6212 NPC174246
Remote Similarity 0.6212 NPC43204
Remote Similarity 0.6212 NPC162620
Remote Similarity 0.6212 NPC84636
Remote Similarity 0.6212 NPC328378
Remote Similarity 0.6212 NPC245027
Remote Similarity 0.6212 NPC226027
Remote Similarity 0.6203 NPC55274
Remote Similarity 0.6203 NPC185084
Remote Similarity 0.6125 NPC320221
Remote Similarity 0.6111 NPC216415
Remote Similarity 0.6111 NPC476537
Remote Similarity 0.6104 NPC319046
Remote Similarity 0.6076 NPC306973
Remote Similarity 0.6061 NPC153370
Remote Similarity 0.6053 NPC470108
Remote Similarity 0.6049 NPC327272
Remote Similarity 0.6027 NPC321419
Remote Similarity 0.6026 NPC126779
Remote Similarity 0.6 NPC327831
Remote Similarity 0.5974 NPC470109
Remote Similarity 0.5974 NPC78312
Remote Similarity 0.5974 NPC135539
Remote Similarity 0.5974 NPC221764
Remote Similarity 0.5974 NPC196359
Remote Similarity 0.5968 NPC326992
Remote Similarity 0.5968 NPC121517
Remote Similarity 0.5968 NPC168375
Remote Similarity 0.5946 NPC314510
Remote Similarity 0.5942 NPC189178
Remote Similarity 0.5942 NPC263065
Remote Similarity 0.5938 NPC198301
Remote Similarity 0.5934 NPC304455
Remote Similarity 0.5926 NPC208657
Remote Similarity 0.5921 NPC472609
Remote Similarity 0.5897 NPC470110
Remote Similarity 0.5882 NPC273330
Remote Similarity 0.5882 NPC137958
Remote Similarity 0.5867 NPC327252
Remote Similarity 0.5857 NPC322091
Remote Similarity 0.5857 NPC60672
Remote Similarity 0.5846 NPC329263
Remote Similarity 0.5844 NPC287693
Remote Similarity 0.5833 NPC37681
Remote Similarity 0.5797 NPC200550
Remote Similarity 0.5797 NPC155156
Remote Similarity 0.5797 NPC155512
Remote Similarity 0.5789 NPC117829
Remote Similarity 0.5781 NPC167986
Remote Similarity 0.5781 NPC276294
Remote Similarity 0.5781 NPC291186
Remote Similarity 0.5775 NPC2801
Remote Similarity 0.5769 NPC314221
Remote Similarity 0.5769 NPC60424
Remote Similarity 0.5747 NPC53858
Remote Similarity 0.5747 NPC84128
Remote Similarity 0.5733 NPC477644
Remote Similarity 0.5729 NPC3604
Remote Similarity 0.5692 NPC325097
Remote Similarity 0.5692 NPC126925
Remote Similarity 0.5692 NPC132307
Remote Similarity 0.5667 NPC69374
Remote Similarity 0.5667 NPC90476
Remote Similarity 0.5652 NPC319110
Remote Similarity 0.5652 NPC329181
Remote Similarity 0.5652 NPC125736
Remote Similarity 0.5652 NPC110136
Remote Similarity 0.5632 NPC219340
Remote Similarity 0.5632 NPC314466
Remote Similarity 0.5625 NPC472579
Remote Similarity 0.56 NPC471258

Drug Structure

External Identifiers

TTD   DNC008173
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   17793159
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  187.13
ALogP  -2.4659
MLogP  1.79
XLogP  -2.005
HDA  5
HBD  4
Rotatable Bonds  10
TPSA  99.2
RO5 Violation  0