Drug Information

Drug ID:  NPD8810
Drug Name:  
Molecular Formula:  C5H12N2O3
Canonical SMILES:  N[C@H](C(=O)O)COCCN
Standard InCHI:  InChI=1S/C5H12N2O3/c6-1-2-10-3-4(7)5(8)9/h4H,1-3,6-7H2,(H,8,9)/t4-/m0/s1
Standard InCHIKey:  SLTGLTLBIVDQKE-BYPYZUCNSA-N
Max Developmental Stage:  Clinical (unspecified phase)
Max Developmental Stage Source:  TTD

  Structural Similarity Between NPASS Natural Products and NPD8810

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 NPC181588
Intermediate Similarity 0.8409 NPC219143
Intermediate Similarity 0.8409 NPC226265
Intermediate Similarity 0.7959 NPC93888
Intermediate Similarity 0.7959 NPC270805
Intermediate Similarity 0.7843 NPC329495
Intermediate Similarity 0.76 NPC286989
Intermediate Similarity 0.7551 NPC136159
Intermediate Similarity 0.7447 NPC107645
Intermediate Similarity 0.7391 NPC168375
Intermediate Similarity 0.7391 NPC121517
Intermediate Similarity 0.7391 NPC326212
Intermediate Similarity 0.7391 NPC237525
Intermediate Similarity 0.7391 NPC326992
Intermediate Similarity 0.7391 NPC53449
Intermediate Similarity 0.7273 NPC116709
Intermediate Similarity 0.7273 NPC272614
Intermediate Similarity 0.7273 NPC21290
Intermediate Similarity 0.7143 NPC329263
Intermediate Similarity 0.7111 NPC63621
Intermediate Similarity 0.7083 NPC167986
Intermediate Similarity 0.7083 NPC291186
Intermediate Similarity 0.7059 NPC327542
Intermediate Similarity 0.7 NPC297220
Intermediate Similarity 0.7 NPC185755
Intermediate Similarity 0.7 NPC309658
Intermediate Similarity 0.7 NPC213876
Remote Similarity 0.6939 NPC198301
Remote Similarity 0.6939 NPC325097
Remote Similarity 0.6939 NPC132307
Remote Similarity 0.6939 NPC126925
Remote Similarity 0.68 NPC118459
Remote Similarity 0.68 NPC327698
Remote Similarity 0.68 NPC191136
Remote Similarity 0.6731 NPC153370
Remote Similarity 0.6731 NPC93081
Remote Similarity 0.6731 NPC140872
Remote Similarity 0.6727 NPC60672
Remote Similarity 0.6727 NPC322091
Remote Similarity 0.6667 NPC66043
Remote Similarity 0.6667 NPC49952
Remote Similarity 0.6667 NPC136476
Remote Similarity 0.6604 NPC112890
Remote Similarity 0.6604 NPC316231
Remote Similarity 0.6604 NPC324825
Remote Similarity 0.6552 NPC112224
Remote Similarity 0.6552 NPC93861
Remote Similarity 0.6552 NPC43169
Remote Similarity 0.6552 NPC327895
Remote Similarity 0.6538 NPC204364
Remote Similarity 0.6531 NPC317691
Remote Similarity 0.6531 NPC254482
Remote Similarity 0.6531 NPC110533
Remote Similarity 0.6531 NPC326808
Remote Similarity 0.6522 NPC9294
Remote Similarity 0.6481 NPC125736
Remote Similarity 0.6481 NPC114990
Remote Similarity 0.6471 NPC285322
Remote Similarity 0.6471 NPC208793
Remote Similarity 0.6364 NPC315199
Remote Similarity 0.6316 NPC2801
Remote Similarity 0.6296 NPC162620
Remote Similarity 0.6296 NPC174246
Remote Similarity 0.6296 NPC43204
Remote Similarity 0.6296 NPC170739
Remote Similarity 0.6296 NPC84636
Remote Similarity 0.6296 NPC152451
Remote Similarity 0.6296 NPC226027
Remote Similarity 0.6296 NPC328378
Remote Similarity 0.6296 NPC62045
Remote Similarity 0.6296 NPC193989
Remote Similarity 0.6296 NPC245027
Remote Similarity 0.625 NPC18188
Remote Similarity 0.625 NPC118524
Remote Similarity 0.625 NPC197087
Remote Similarity 0.625 NPC190184
Remote Similarity 0.6226 NPC316168
Remote Similarity 0.6222 NPC114517
Remote Similarity 0.6182 NPC137958
Remote Similarity 0.6182 NPC273330
Remote Similarity 0.6182 NPC315977
Remote Similarity 0.6182 NPC319175
Remote Similarity 0.614 NPC316889
Remote Similarity 0.614 NPC321118
Remote Similarity 0.6066 NPC68974
Remote Similarity 0.6047 NPC126681
Remote Similarity 0.6042 NPC69179
Remote Similarity 0.6038 NPC228932
Remote Similarity 0.6034 NPC10915
Remote Similarity 0.6034 NPC327831
Remote Similarity 0.6 NPC190385
Remote Similarity 0.6 NPC145217
Remote Similarity 0.6 NPC84444
Remote Similarity 0.5965 NPC317815
Remote Similarity 0.5932 NPC38463
Remote Similarity 0.5932 NPC325985
Remote Similarity 0.5926 NPC118187
Remote Similarity 0.5902 NPC473599
Remote Similarity 0.5862 NPC279661
Remote Similarity 0.5862 NPC145235
Remote Similarity 0.5862 NPC183845
Remote Similarity 0.5833 NPC278209
Remote Similarity 0.5821 NPC474299
Remote Similarity 0.5821 NPC28348
Remote Similarity 0.5821 NPC474298
Remote Similarity 0.5821 NPC475808
Remote Similarity 0.5821 NPC473985
Remote Similarity 0.5818 NPC318523
Remote Similarity 0.5789 NPC155156
Remote Similarity 0.5789 NPC200550
Remote Similarity 0.5781 NPC145658
Remote Similarity 0.5769 NPC276294
Remote Similarity 0.5763 NPC102815
Remote Similarity 0.5741 NPC198196
Remote Similarity 0.5738 NPC176164
Remote Similarity 0.5738 NPC189301
Remote Similarity 0.5714 NPC476248
Remote Similarity 0.566 NPC323974
Remote Similarity 0.5652 NPC313303
Remote Similarity 0.5645 NPC321468
Remote Similarity 0.5645 NPC317143
Remote Similarity 0.5645 NPC321536
Remote Similarity 0.5645 NPC327748
Remote Similarity 0.5645 NPC254541
Remote Similarity 0.5645 NPC320598
Remote Similarity 0.5645 NPC316826
Remote Similarity 0.5614 NPC198398
Remote Similarity 0.5614 NPC27359
Remote Similarity 0.5614 NPC295832

Drug Structure

External Identifiers

TTD   DIB007765
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID  
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  148.08
ALogP  -2.016
MLogP  1.46
XLogP  -4.213
HDA  5
HBD  3
Rotatable Bonds  8
TPSA  98.57
RO5 Violation  0