Drug Information

Drug ID:  NPD9023
Drug Name:  
Molecular Formula:  C6H13NO3
Canonical SMILES:  C[C@@H]([C@@H]([C@@H](C(=O)O)N)C)O
Standard InCHI:  InChI=1S/C6H13NO3/c1-3(4(2)8)5(7)6(9)10/h3-5,8H,7H2,1-2H3,(H,9,10)/t3-,4-,5-/m0/s1
Standard InCHIKey:  OSCCDBFHNMXNME-YUPRTTJUSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD9023

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 NPC190385
Intermediate Similarity 0.8491 NPC226027
Intermediate Similarity 0.8491 NPC84636
Intermediate Similarity 0.8491 NPC174246
Intermediate Similarity 0.8491 NPC43204
Intermediate Similarity 0.8148 NPC245027
Intermediate Similarity 0.8148 NPC62045
Intermediate Similarity 0.8148 NPC162620
Intermediate Similarity 0.7736 NPC118459
Intermediate Similarity 0.7736 NPC327698
Intermediate Similarity 0.7619 NPC106216
Intermediate Similarity 0.7619 NPC88898
Intermediate Similarity 0.7547 NPC126925
Intermediate Similarity 0.7547 NPC325097
Intermediate Similarity 0.7547 NPC132307
Intermediate Similarity 0.75 NPC93888
Intermediate Similarity 0.75 NPC270805
Intermediate Similarity 0.7455 NPC136159
Intermediate Similarity 0.7273 NPC196359
Intermediate Similarity 0.7273 NPC221764
Intermediate Similarity 0.7273 NPC78312
Intermediate Similarity 0.7273 NPC135539
Intermediate Similarity 0.7258 NPC316826
Intermediate Similarity 0.7258 NPC317143
Intermediate Similarity 0.7213 NPC318260
Intermediate Similarity 0.7164 NPC107224
Intermediate Similarity 0.7143 NPC327170
Intermediate Similarity 0.7143 NPC68974
Intermediate Similarity 0.7143 NPC329564
Intermediate Similarity 0.7018 NPC140872
Intermediate Similarity 0.7018 NPC93081
Remote Similarity 0.6984 NPC321468
Remote Similarity 0.6984 NPC327748
Remote Similarity 0.6981 NPC326992
Remote Similarity 0.6981 NPC121517
Remote Similarity 0.6981 NPC168375
Remote Similarity 0.6935 NPC317147
Remote Similarity 0.6897 NPC324825
Remote Similarity 0.6897 NPC316231
Remote Similarity 0.6897 NPC112890
Remote Similarity 0.6885 NPC2801
Remote Similarity 0.6825 NPC327895
Remote Similarity 0.6825 NPC93861
Remote Similarity 0.6825 NPC112224
Remote Similarity 0.6825 NPC43169
Remote Similarity 0.6786 NPC208793
Remote Similarity 0.6786 NPC285322
Remote Similarity 0.678 NPC137958
Remote Similarity 0.678 NPC273330
Remote Similarity 0.6727 NPC167986
Remote Similarity 0.6727 NPC291186
Remote Similarity 0.6724 NPC327542
Remote Similarity 0.6724 NPC153370
Remote Similarity 0.6721 NPC322091
Remote Similarity 0.6721 NPC60672
Remote Similarity 0.6716 NPC472609
Remote Similarity 0.6716 NPC160661
Remote Similarity 0.6711 NPC314466
Remote Similarity 0.6667 NPC66043
Remote Similarity 0.6667 NPC309658
Remote Similarity 0.6667 NPC322946
Remote Similarity 0.661 NPC328378
Remote Similarity 0.6557 NPC197087
Remote Similarity 0.6557 NPC190184
Remote Similarity 0.6552 NPC101249
Remote Similarity 0.6528 NPC185084
Remote Similarity 0.6508 NPC38463
Remote Similarity 0.6491 NPC329263
Remote Similarity 0.6456 NPC320936
Remote Similarity 0.6452 NPC279661
Remote Similarity 0.6452 NPC316889
Remote Similarity 0.6452 NPC321118
Remote Similarity 0.6452 NPC183845
Remote Similarity 0.6438 NPC476248
Remote Similarity 0.6429 NPC276294
Remote Similarity 0.6406 NPC278209
Remote Similarity 0.6393 NPC155512
Remote Similarity 0.6364 NPC53449
Remote Similarity 0.6338 NPC472579
Remote Similarity 0.6316 NPC323974
Remote Similarity 0.6308 NPC189301
Remote Similarity 0.6308 NPC176164
Remote Similarity 0.6286 NPC118524
Remote Similarity 0.6286 NPC188231
Remote Similarity 0.6286 NPC222327
Remote Similarity 0.625 NPC219143
Remote Similarity 0.625 NPC226265
Remote Similarity 0.625 NPC325985
Remote Similarity 0.6226 NPC21290
Remote Similarity 0.6226 NPC116709
Remote Similarity 0.6226 NPC272614
Remote Similarity 0.6212 NPC254541
Remote Similarity 0.6184 NPC472594
Remote Similarity 0.6143 NPC470108
Remote Similarity 0.6111 NPC15864
Remote Similarity 0.6104 NPC37681
Remote Similarity 0.6102 NPC49952
Remote Similarity 0.6102 NPC136476
Remote Similarity 0.6094 NPC322573
Remote Similarity 0.6094 NPC327831
Remote Similarity 0.6076 NPC219340
Remote Similarity 0.6071 NPC326212
Remote Similarity 0.6071 NPC237525
Remote Similarity 0.6066 NPC193989
Remote Similarity 0.6066 NPC152451
Remote Similarity 0.6066 NPC170739
Remote Similarity 0.6061 NPC319279
Remote Similarity 0.6061 NPC245346
Remote Similarity 0.6061 NPC302003
Remote Similarity 0.6061 NPC11433
Remote Similarity 0.6056 NPC470109
Remote Similarity 0.6038 NPC316685
Remote Similarity 0.6034 NPC319680
Remote Similarity 0.6034 NPC198301
Remote Similarity 0.6027 NPC476291
Remote Similarity 0.6027 NPC478256
Remote Similarity 0.6 NPC477729
Remote Similarity 0.6 NPC181588
Remote Similarity 0.6 NPC18188
Remote Similarity 0.5972 NPC470110
Remote Similarity 0.597 NPC321536
Remote Similarity 0.597 NPC268927
Remote Similarity 0.597 NPC473599
Remote Similarity 0.597 NPC320598
Remote Similarity 0.597 NPC276928
Remote Similarity 0.597 NPC64250
Remote Similarity 0.5968 NPC315977
Remote Similarity 0.5926 NPC9294
Remote Similarity 0.5921 NPC472595
Remote Similarity 0.5909 NPC8979
Remote Similarity 0.5902 NPC121062
Remote Similarity 0.5902 NPC29222
Remote Similarity 0.5902 NPC227850
Remote Similarity 0.5902 NPC96966
Remote Similarity 0.5882 NPC143722
Remote Similarity 0.5867 NPC315897
Remote Similarity 0.5867 NPC55274
Remote Similarity 0.5862 NPC107645
Remote Similarity 0.5833 NPC297220
Remote Similarity 0.5818 NPC63621
Remote Similarity 0.5811 NPC476285
Remote Similarity 0.5797 NPC118429
Remote Similarity 0.5781 NPC263065
Remote Similarity 0.5781 NPC474322
Remote Similarity 0.5781 NPC123814
Remote Similarity 0.5781 NPC317815
Remote Similarity 0.5781 NPC329495
Remote Similarity 0.5781 NPC189178
Remote Similarity 0.5775 NPC41429
Remote Similarity 0.5775 NPC50047
Remote Similarity 0.5738 NPC204364
Remote Similarity 0.5714 NPC50457
Remote Similarity 0.5714 NPC27359
Remote Similarity 0.5714 NPC295832
Remote Similarity 0.5714 NPC327252
Remote Similarity 0.5714 NPC198398
Remote Similarity 0.5714 NPC327272
Remote Similarity 0.5714 NPC125736
Remote Similarity 0.5696 NPC233108
Remote Similarity 0.5692 NPC19676
Remote Similarity 0.5692 NPC272396
Remote Similarity 0.5692 NPC323401
Remote Similarity 0.5672 NPC10262
Remote Similarity 0.5672 NPC65832
Remote Similarity 0.5672 NPC311668
Remote Similarity 0.5663 NPC145748
Remote Similarity 0.5663 NPC155670
Remote Similarity 0.5663 NPC95478
Remote Similarity 0.5658 NPC141325
Remote Similarity 0.5652 NPC471129
Remote Similarity 0.5641 NPC476130
Remote Similarity 0.5641 NPC476324
Remote Similarity 0.5634 NPC103130
Remote Similarity 0.5634 NPC226453
Remote Similarity 0.5634 NPC145658
Remote Similarity 0.5634 NPC289691
Remote Similarity 0.5625 NPC200550
Remote Similarity 0.5625 NPC155156
Remote Similarity 0.5616 NPC314221
Remote Similarity 0.5616 NPC60424
Remote Similarity 0.5614 NPC316217
Remote Similarity 0.5614 NPC222792
Remote Similarity 0.5606 NPC102815
Remote Similarity 0.5604 NPC160066

Drug Structure

External Identifiers

TTD   DIB007238
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   6918732
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  147.09
ALogP  -1.4728
MLogP  1.68
XLogP  -2.841
HDA  4
HBD  3
Rotatable Bonds  8
TPSA  83.55
RO5 Violation  0