Drug Information

Drug ID:  NPD9016
Drug Name:  
Molecular Formula:  C6H13NO2
Canonical SMILES:  CCCC[C@@H](C(=O)O)N
Standard InCHI:  InChI=1S/C6H13NO2/c1-2-3-4-5(7)6(8)9/h5H,2-4,7H2,1H3,(H,8,9)/t5-/m0/s1
Standard InCHIKey:  LRQKBLKVPFOOQJ-YFKPBYRVSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9016

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 0.9565 NPC112890
High Similarity 0.9565 NPC316231
High Similarity 0.9565 NPC324825
High Similarity 0.9111 NPC118459
High Similarity 0.9111 NPC327698
High Similarity 0.8889 NPC323974
High Similarity 0.88 NPC183845
High Similarity 0.88 NPC279661
High Similarity 0.8654 NPC278209
High Similarity 0.8542 NPC93081
High Similarity 0.8542 NPC140872
Intermediate Similarity 0.8491 NPC189301
Intermediate Similarity 0.8491 NPC176164
Intermediate Similarity 0.8367 NPC84636
Intermediate Similarity 0.8367 NPC226027
Intermediate Similarity 0.8367 NPC245027
Intermediate Similarity 0.8367 NPC174246
Intermediate Similarity 0.8367 NPC43204
Intermediate Similarity 0.8367 NPC162620
Intermediate Similarity 0.8367 NPC62045
Intermediate Similarity 0.8333 NPC254541
Intermediate Similarity 0.8222 NPC168375
Intermediate Similarity 0.8222 NPC326992
Intermediate Similarity 0.8222 NPC121517
Intermediate Similarity 0.8 NPC320598
Intermediate Similarity 0.8 NPC268927
Intermediate Similarity 0.8 NPC64250
Intermediate Similarity 0.8 NPC276928
Intermediate Similarity 0.7872 NPC167986
Intermediate Similarity 0.7872 NPC276294
Intermediate Similarity 0.7872 NPC291186
Intermediate Similarity 0.7857 NPC68974
Intermediate Similarity 0.7843 NPC273330
Intermediate Similarity 0.7843 NPC137958
Intermediate Similarity 0.7843 NPC50457
Intermediate Similarity 0.7708 NPC325097
Intermediate Similarity 0.7708 NPC126925
Intermediate Similarity 0.7708 NPC132307
Intermediate Similarity 0.7692 NPC155512
Intermediate Similarity 0.7593 NPC2801
Intermediate Similarity 0.7551 NPC329263
Intermediate Similarity 0.7547 NPC197087
Intermediate Similarity 0.7547 NPC190184
Intermediate Similarity 0.7455 NPC38463
Intermediate Similarity 0.7447 NPC53449
Intermediate Similarity 0.7447 NPC66043
Intermediate Similarity 0.7333 NPC272614
Intermediate Similarity 0.7333 NPC278881
Intermediate Similarity 0.7333 NPC21290
Intermediate Similarity 0.7333 NPC116709
Intermediate Similarity 0.7255 NPC101249
Intermediate Similarity 0.7193 NPC302003
Intermediate Similarity 0.7193 NPC190385
Intermediate Similarity 0.7193 NPC11433
Intermediate Similarity 0.7193 NPC245346
Intermediate Similarity 0.7143 NPC325985
Intermediate Similarity 0.7097 NPC188231
Intermediate Similarity 0.7097 NPC222327
Intermediate Similarity 0.7097 NPC60424
Intermediate Similarity 0.7097 NPC314221
Intermediate Similarity 0.7069 NPC317143
Intermediate Similarity 0.7069 NPC327748
Intermediate Similarity 0.7069 NPC321468
Intermediate Similarity 0.7069 NPC316826
Intermediate Similarity 0.7059 NPC136476
Intermediate Similarity 0.7059 NPC49952
Intermediate Similarity 0.7021 NPC18188
Intermediate Similarity 0.7018 NPC318260
Intermediate Similarity 0.7018 NPC317147
Intermediate Similarity 0.7 NPC198301
Remote Similarity 0.6984 NPC107224
Remote Similarity 0.6981 NPC270805
Remote Similarity 0.6981 NPC170739
Remote Similarity 0.6981 NPC152451
Remote Similarity 0.6981 NPC193989
Remote Similarity 0.6981 NPC93888
Remote Similarity 0.6964 NPC322573
Remote Similarity 0.6949 NPC329564
Remote Similarity 0.6949 NPC327170
Remote Similarity 0.6923 NPC136159
Remote Similarity 0.6897 NPC319279
Remote Similarity 0.6875 NPC15864
Remote Similarity 0.6863 NPC208793
Remote Similarity 0.6863 NPC285322
Remote Similarity 0.6852 NPC315977
Remote Similarity 0.6833 NPC118429
Remote Similarity 0.6818 NPC315897
Remote Similarity 0.6809 NPC63621
Remote Similarity 0.6792 NPC153370
Remote Similarity 0.678 NPC321536
Remote Similarity 0.6735 NPC326212
Remote Similarity 0.6735 NPC237525
Remote Similarity 0.6731 NPC297220
Remote Similarity 0.6731 NPC309658
Remote Similarity 0.6727 NPC322946
Remote Similarity 0.6667 NPC175342
Remote Similarity 0.6667 NPC143722
Remote Similarity 0.6667 NPC328378
Remote Similarity 0.6613 NPC226453
Remote Similarity 0.6613 NPC315744
Remote Similarity 0.6613 NPC103130
Remote Similarity 0.6607 NPC263065
Remote Similarity 0.6607 NPC189178
Remote Similarity 0.6607 NPC317815
Remote Similarity 0.6604 NPC204364
Remote Similarity 0.6596 NPC9294
Remote Similarity 0.6567 NPC185084
Remote Similarity 0.6545 NPC125736
Remote Similarity 0.6508 NPC472609
Remote Similarity 0.6491 NPC316889
Remote Similarity 0.6491 NPC321118
Remote Similarity 0.6429 NPC200550
Remote Similarity 0.6429 NPC155156
Remote Similarity 0.6415 NPC213876
Remote Similarity 0.6415 NPC198196
Remote Similarity 0.6415 NPC185755
Remote Similarity 0.6406 NPC327985
Remote Similarity 0.6379 NPC102815
Remote Similarity 0.6364 NPC322274
Remote Similarity 0.6364 NPC133183
Remote Similarity 0.6349 NPC106216
Remote Similarity 0.6349 NPC88898
Remote Similarity 0.6349 NPC289691
Remote Similarity 0.6308 NPC196359
Remote Similarity 0.6308 NPC78312
Remote Similarity 0.6308 NPC135539
Remote Similarity 0.6308 NPC221764
Remote Similarity 0.6304 NPC328710
Remote Similarity 0.6304 NPC18224
Remote Similarity 0.6296 NPC181588
Remote Similarity 0.629 NPC302188
Remote Similarity 0.6275 NPC226265
Remote Similarity 0.6275 NPC326808
Remote Similarity 0.6275 NPC219143
Remote Similarity 0.6275 NPC254482
Remote Similarity 0.6275 NPC110533
Remote Similarity 0.6275 NPC317691
Remote Similarity 0.625 NPC155263
Remote Similarity 0.625 NPC50047
Remote Similarity 0.625 NPC325597
Remote Similarity 0.625 NPC174304
Remote Similarity 0.6207 NPC60672
Remote Similarity 0.6207 NPC322091
Remote Similarity 0.6182 NPC29222
Remote Similarity 0.6182 NPC96966
Remote Similarity 0.6182 NPC327542
Remote Similarity 0.6182 NPC121062
Remote Similarity 0.6154 NPC325534
Remote Similarity 0.6154 NPC287693
Remote Similarity 0.614 NPC29950
Remote Similarity 0.614 NPC19576
Remote Similarity 0.6122 NPC109026
Remote Similarity 0.6122 NPC252843
Remote Similarity 0.6102 NPC327831
Remote Similarity 0.6094 NPC57420
Remote Similarity 0.6061 NPC118524
Remote Similarity 0.6042 NPC317203
Remote Similarity 0.6034 NPC8488
Remote Similarity 0.6034 NPC123814
Remote Similarity 0.6034 NPC274499
Remote Similarity 0.6034 NPC333075
Remote Similarity 0.6034 NPC474322
Remote Similarity 0.6 NPC174368
Remote Similarity 0.6 NPC73245
Remote Similarity 0.597 NPC319046
Remote Similarity 0.5965 NPC114990
Remote Similarity 0.5957 NPC114517
Remote Similarity 0.5942 NPC328457
Remote Similarity 0.5942 NPC306973
Remote Similarity 0.5926 NPC191136
Remote Similarity 0.5918 NPC134782
Remote Similarity 0.5915 NPC327272
Remote Similarity 0.5909 NPC470108
Remote Similarity 0.5893 NPC193872
Remote Similarity 0.5893 NPC227850
Remote Similarity 0.5882 NPC126779
Remote Similarity 0.5882 NPC279026
Remote Similarity 0.5882 NPC301585
Remote Similarity 0.5882 NPC261080
Remote Similarity 0.5882 NPC301696
Remote Similarity 0.5882 NPC14227
Remote Similarity 0.5882 NPC113928
Remote Similarity 0.5882 NPC154186
Remote Similarity 0.5882 NPC201844
Remote Similarity 0.5873 NPC177191
Remote Similarity 0.5873 NPC321419
Remote Similarity 0.5867 NPC219340
Remote Similarity 0.5857 NPC55274
Remote Similarity 0.5821 NPC470109
Remote Similarity 0.5818 NPC228932
Remote Similarity 0.5789 NPC286989
Remote Similarity 0.5789 NPC17244
Remote Similarity 0.5781 NPC477644
Remote Similarity 0.5778 NPC126681
Remote Similarity 0.5775 NPC208657
Remote Similarity 0.5775 NPC320221
Remote Similarity 0.5763 NPC329495
Remote Similarity 0.5758 NPC160661
Remote Similarity 0.5735 NPC470110
Remote Similarity 0.5714 NPC316168

Drug Structure

External Identifiers

TTD   DNC002729
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   21236
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  131.09
ALogP  -1.9595
MLogP  1.79
XLogP  -1.328
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0