Drug Information

Drug ID:  NPD9017
Drug Name:  Isoleucine
Molecular Formula:  C6H13NO2
Canonical SMILES:  CC[C@@H]([C@@H](C(=O)O)N)C
Standard InCHI:  InChI=1S/C6H13NO2/c1-3-4(2)5(7)6(8)9/h4-5H,3,7H2,1-2H3,(H,8,9)/t4-,5-/m0/s1
Standard InCHIKey:  AGPKZVBTJJNPAG-WHFBIAKZSA-N
Max Developmental Stage:  Approved
Max Developmental Stage Source:  DrugBank

  Structural Similarity Between NPASS Natural Products and NPD9017

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 1.0 NPC84636
High Similarity 1.0 NPC174246
High Similarity 1.0 NPC226027
High Similarity 1.0 NPC43204
High Similarity 0.9565 NPC245027
High Similarity 0.9565 NPC62045
High Similarity 0.9565 NPC162620
High Similarity 0.9111 NPC118459
High Similarity 0.9111 NPC327698
High Similarity 0.8889 NPC325097
High Similarity 0.8889 NPC126925
High Similarity 0.8889 NPC132307
Intermediate Similarity 0.8491 NPC190385
Intermediate Similarity 0.8333 NPC316826
Intermediate Similarity 0.8333 NPC317143
Intermediate Similarity 0.8302 NPC318260
Intermediate Similarity 0.8222 NPC168375
Intermediate Similarity 0.8222 NPC326992
Intermediate Similarity 0.8222 NPC121517
Intermediate Similarity 0.8182 NPC329564
Intermediate Similarity 0.8182 NPC327170
Intermediate Similarity 0.8163 NPC93081
Intermediate Similarity 0.8163 NPC140872
Intermediate Similarity 0.8 NPC324825
Intermediate Similarity 0.8 NPC112890
Intermediate Similarity 0.8 NPC316231
Intermediate Similarity 0.8 NPC321468
Intermediate Similarity 0.8 NPC327748
Intermediate Similarity 0.7963 NPC317147
Intermediate Similarity 0.7872 NPC167986
Intermediate Similarity 0.7872 NPC291186
Intermediate Similarity 0.7843 NPC273330
Intermediate Similarity 0.7843 NPC137958
Intermediate Similarity 0.7692 NPC322946
Intermediate Similarity 0.7647 NPC328378
Intermediate Similarity 0.7593 NPC2801
Intermediate Similarity 0.7551 NPC329263
Intermediate Similarity 0.7547 NPC197087
Intermediate Similarity 0.7547 NPC190184
Intermediate Similarity 0.75 NPC276294
Intermediate Similarity 0.7455 NPC38463
Intermediate Similarity 0.7447 NPC53449
Intermediate Similarity 0.7447 NPC66043
Intermediate Similarity 0.7407 NPC279661
Intermediate Similarity 0.7407 NPC321118
Intermediate Similarity 0.7407 NPC316889
Intermediate Similarity 0.7407 NPC183845
Intermediate Similarity 0.7358 NPC155512
Intermediate Similarity 0.7347 NPC323974
Intermediate Similarity 0.7333 NPC272614
Intermediate Similarity 0.7333 NPC21290
Intermediate Similarity 0.7333 NPC116709
Intermediate Similarity 0.7321 NPC278209
Intermediate Similarity 0.7193 NPC176164
Intermediate Similarity 0.7193 NPC189301
Intermediate Similarity 0.7143 NPC325985
Intermediate Similarity 0.7097 NPC188231
Intermediate Similarity 0.7097 NPC222327
Intermediate Similarity 0.7069 NPC254541
Intermediate Similarity 0.7059 NPC136476
Intermediate Similarity 0.7059 NPC49952
Intermediate Similarity 0.7021 NPC18188
Intermediate Similarity 0.7 NPC198301
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 0.6957 NPC9294
Remote Similarity 0.6923 NPC101249
Remote Similarity 0.6923 NPC136159
Remote Similarity 0.6897 NPC319279
Remote Similarity 0.6897 NPC11433
Remote Similarity 0.6897 NPC302003
Remote Similarity 0.6897 NPC245346
Remote Similarity 0.6875 NPC15864
Remote Similarity 0.6863 NPC208793
Remote Similarity 0.6863 NPC285322
Remote Similarity 0.6852 NPC315977
Remote Similarity 0.6809 NPC63621
Remote Similarity 0.6792 NPC153370
Remote Similarity 0.678 NPC268927
Remote Similarity 0.678 NPC276928
Remote Similarity 0.678 NPC64250
Remote Similarity 0.678 NPC320598
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 0.6667 NPC68974
Remote Similarity 0.6667 NPC143722
Remote Similarity 0.6607 NPC263065
Remote Similarity 0.6607 NPC189178
Remote Similarity 0.6607 NPC317815
Remote Similarity 0.6604 NPC204364
Remote Similarity 0.6567 NPC315897
Remote Similarity 0.6557 NPC118429
Remote Similarity 0.6545 NPC125736
Remote Similarity 0.6545 NPC50457
Remote Similarity 0.6508 NPC50047
Remote Similarity 0.6444 NPC280532
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 0.6379 NPC102815
Remote Similarity 0.6377 NPC327272
Remote Similarity 0.6364 NPC472579
Remote Similarity 0.6349 NPC106216
Remote Similarity 0.6349 NPC103130
Remote Similarity 0.6349 NPC88898
Remote Similarity 0.6349 NPC226453
Remote Similarity 0.6349 NPC289691
Remote Similarity 0.6308 NPC314221
Remote Similarity 0.6308 NPC60424
Remote Similarity 0.6296 NPC181588
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 NPC278881
Remote Similarity 0.625 NPC325597
Remote Similarity 0.625 NPC174304
Remote Similarity 0.6232 NPC476248
Remote Similarity 0.6207 NPC60672
Remote Similarity 0.6207 NPC322091
Remote Similarity 0.62 NPC3531
Remote Similarity 0.6182 NPC327542
Remote Similarity 0.6154 NPC325534
Remote Similarity 0.6154 NPC327985
Remote Similarity 0.6154 NPC470108
Remote Similarity 0.614 NPC29950
Remote Similarity 0.614 NPC19576
Remote Similarity 0.6122 NPC252843
Remote Similarity 0.6119 NPC133183
Remote Similarity 0.6119 NPC322274
Remote Similarity 0.6102 NPC327831
Remote Similarity 0.6061 NPC221764
Remote Similarity 0.6061 NPC118524
Remote Similarity 0.6061 NPC196359
Remote Similarity 0.6061 NPC470109
Remote Similarity 0.6061 NPC78312
Remote Similarity 0.6061 NPC135539
Remote Similarity 0.6032 NPC302188
Remote Similarity 0.6 NPC61066
Remote Similarity 0.6 NPC104195
Remote Similarity 0.6 NPC122768
Remote Similarity 0.6 NPC174368
Remote Similarity 0.6 NPC38930
Remote Similarity 0.6 NPC151140
Remote Similarity 0.6 NPC325454
Remote Similarity 0.597 NPC470110
Remote Similarity 0.597 NPC107224
Remote Similarity 0.597 NPC319046
Remote Similarity 0.5965 NPC114990
Remote Similarity 0.5962 NPC325452
Remote Similarity 0.5962 NPC248763
Remote Similarity 0.5957 NPC114517
Remote Similarity 0.5926 NPC191136
Remote Similarity 0.5909 NPC287693
Remote Similarity 0.5893 NPC227850
Remote Similarity 0.5882 NPC126779
Remote Similarity 0.5882 NPC327250
Remote Similarity 0.5873 NPC177191
Remote Similarity 0.5873 NPC321419
Remote Similarity 0.5849 NPC107645
Remote Similarity 0.5846 NPC315744
Remote Similarity 0.5818 NPC228932
Remote Similarity 0.5797 NPC478256
Remote Similarity 0.5789 NPC286989
Remote Similarity 0.5789 NPC17244
Remote Similarity 0.5778 NPC126681
Remote Similarity 0.5769 NPC240109
Remote Similarity 0.5763 NPC329495
Remote Similarity 0.5763 NPC8488
Remote Similarity 0.5763 NPC333075
Remote Similarity 0.5763 NPC274499
Remote Similarity 0.5714 NPC328457
Remote Similarity 0.5714 NPC316168
Remote Similarity 0.5714 NPC118187
Remote Similarity 0.5696 NPC69374
Remote Similarity 0.5696 NPC90476
Remote Similarity 0.5692 NPC327252
Remote Similarity 0.569 NPC319175
Remote Similarity 0.569 NPC327239
Remote Similarity 0.5667 NPC145235
Remote Similarity 0.5658 NPC314466
Remote Similarity 0.5641 NPC320936
Remote Similarity 0.5634 NPC185084
Remote Similarity 0.5625 NPC175342
Remote Similarity 0.5614 NPC193872
Remote Similarity 0.5614 NPC318523

Drug Structure

External Identifiers

TTD  
DrugBank   DB00167
ChEMBL   CHEMBL1233584
IUPHAR/BPS  
PharmaGKB   PA164750430
KEGG Drug   D00065
PubChem CID  
ChEBI   58045
CAS Number  73-32-5

Drug Properties

Molecular Weight  131.09
ALogP  -1.2501
MLogP  1.79
XLogP  -1.6
HDA  3
HBD  2
Rotatable Bonds  7
TPSA  63.32
RO5 Violation  0