Drug Information

Drug ID:  NPD8609
Drug Name:  Ferrous Aspartate
Molecular Formula:  C4H7NO4.Fe
Canonical SMILES:  [O-]C(=O)C[C@@H](C(=O)[O-])N.[Fe+2]
Standard InCHI:  InChI=1S/C4H7NO4.Fe/c5-2(4(8)9)1-3(6)7;/h2H,1,5H2,(H,6,7)(H,8,9);/q;+2/p-2/t2-;/m0./s1
Standard InCHIKey:  KKPUODLFBBWJPH-DKWTVANSSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8609

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 0.9268 NPC208793
High Similarity 0.9268 NPC285322
Intermediate Similarity 0.7778 NPC309658
Intermediate Similarity 0.7609 NPC136159
Intermediate Similarity 0.76 NPC327831
Intermediate Similarity 0.7447 NPC153370
Intermediate Similarity 0.7442 NPC121517
Intermediate Similarity 0.7442 NPC326992
Intermediate Similarity 0.7442 NPC66043
Intermediate Similarity 0.7442 NPC168375
Intermediate Similarity 0.717 NPC43169
Intermediate Similarity 0.717 NPC112224
Intermediate Similarity 0.717 NPC93861
Intermediate Similarity 0.717 NPC327895
Intermediate Similarity 0.7111 NPC167986
Intermediate Similarity 0.7111 NPC291186
Intermediate Similarity 0.7083 NPC227850
Intermediate Similarity 0.7045 NPC326212
Intermediate Similarity 0.7045 NPC237525
Remote Similarity 0.6957 NPC325097
Remote Similarity 0.6957 NPC126925
Remote Similarity 0.6957 NPC132307
Remote Similarity 0.6905 NPC21290
Remote Similarity 0.6905 NPC116709
Remote Similarity 0.6905 NPC272614
Remote Similarity 0.6809 NPC327698
Remote Similarity 0.6809 NPC329263
Remote Similarity 0.6809 NPC118459
Remote Similarity 0.6786 NPC322206
Remote Similarity 0.6744 NPC63621
Remote Similarity 0.6731 NPC60672
Remote Similarity 0.6731 NPC322091
Remote Similarity 0.6667 NPC49952
Remote Similarity 0.6667 NPC53449
Remote Similarity 0.6667 NPC136476
Remote Similarity 0.6667 NPC198196
Remote Similarity 0.6585 NPC114517
Remote Similarity 0.6531 NPC316168
Remote Similarity 0.6471 NPC125736
Remote Similarity 0.6471 NPC315977
Remote Similarity 0.6471 NPC273330
Remote Similarity 0.6471 NPC137958
Remote Similarity 0.64 NPC140872
Remote Similarity 0.64 NPC93081
Remote Similarity 0.6327 NPC185755
Remote Similarity 0.6327 NPC213876
Remote Similarity 0.6275 NPC324825
Remote Similarity 0.6275 NPC245027
Remote Similarity 0.6275 NPC62045
Remote Similarity 0.6275 NPC112890
Remote Similarity 0.6275 NPC17244
Remote Similarity 0.6275 NPC152451
Remote Similarity 0.6275 NPC43204
Remote Similarity 0.6275 NPC174246
Remote Similarity 0.6275 NPC93888
Remote Similarity 0.6275 NPC226027
Remote Similarity 0.6275 NPC84636
Remote Similarity 0.6275 NPC162620
Remote Similarity 0.6275 NPC316231
Remote Similarity 0.6275 NPC193989
Remote Similarity 0.6275 NPC170739
Remote Similarity 0.6275 NPC270805
Remote Similarity 0.625 NPC198301
Remote Similarity 0.625 NPC190385
Remote Similarity 0.6222 NPC18188
Remote Similarity 0.6182 NPC313263
Remote Similarity 0.617 NPC110533
Remote Similarity 0.617 NPC254482
Remote Similarity 0.617 NPC317691
Remote Similarity 0.617 NPC226265
Remote Similarity 0.617 NPC326808
Remote Similarity 0.617 NPC219143
Remote Similarity 0.6122 NPC191136
Remote Similarity 0.6111 NPC183845
Remote Similarity 0.6111 NPC279661
Remote Similarity 0.6038 NPC200550
Remote Similarity 0.6038 NPC155156
Remote Similarity 0.6 NPC297220
Remote Similarity 0.6 NPC106216
Remote Similarity 0.6 NPC2801
Remote Similarity 0.6 NPC126681
Remote Similarity 0.6 NPC102815
Remote Similarity 0.6 NPC88898
Remote Similarity 0.6 NPC228932
Remote Similarity 0.5962 NPC328378
Remote Similarity 0.5926 NPC197087
Remote Similarity 0.5926 NPC317815
Remote Similarity 0.5926 NPC190184
Remote Similarity 0.5893 NPC325985
Remote Similarity 0.5882 NPC101249
Remote Similarity 0.5882 NPC204364
Remote Similarity 0.5882 NPC118187
Remote Similarity 0.5882 NPC181588
Remote Similarity 0.5849 NPC114990
Remote Similarity 0.5818 NPC321118
Remote Similarity 0.5818 NPC316889
Remote Similarity 0.5778 NPC9294
Remote Similarity 0.5769 NPC318523
Remote Similarity 0.5714 NPC276294
Remote Similarity 0.5714 NPC10915
Remote Similarity 0.566 NPC286989
Remote Similarity 0.5652 NPC216443
Remote Similarity 0.5636 NPC329495
Remote Similarity 0.5614 NPC38463
Remote Similarity 0.561 NPC236709
Remote Similarity 0.56 NPC323974

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  131.02
ALogP  -2.7074
MLogP  1.35
XLogP  -4.669
HDA  5
HBD  1
Rotatable Bonds  6
TPSA  106.28
RO5 Violation  0