Drug Information

Drug ID:  NPD61
Drug Name:  Magnesium Pidolate
Molecular Formula:  2C5H7NO3.Mg
Canonical SMILES:  OC(=O)[C@@H]1CCC(=N1)O.[O-]C(=O)[C@@H]1CCC(=N1)[O-].[Mg+2]
Standard InCHI:  InChI=1S/2C5H7NO3.Mg/c2*7-4-2-1-3(6-4)5(8)9;/h2*3H,1-2H2,(H,6,7)(H,8,9);/q;;+2/p-2/t2*3-;/m00./s1
Standard InCHIKey:  JQAACYUZYRBHGG-QHTZZOMLSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD61

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 NPC29950
High Similarity 1.0 NPC19576
High Similarity 0.86 NPC327239
Intermediate Similarity 0.8302 NPC322573
Intermediate Similarity 0.8269 NPC189178
Intermediate Similarity 0.8269 NPC263065
Intermediate Similarity 0.8148 NPC38463
Intermediate Similarity 0.8148 NPC325985
Intermediate Similarity 0.7925 NPC190184
Intermediate Similarity 0.7925 NPC197087
Intermediate Similarity 0.7719 NPC321536
Intermediate Similarity 0.7586 NPC143722
Intermediate Similarity 0.7407 NPC322946
Intermediate Similarity 0.7333 NPC327252
Intermediate Similarity 0.7213 NPC289691
Intermediate Similarity 0.7143 NPC118524
Intermediate Similarity 0.7097 NPC325597
Intermediate Similarity 0.7097 NPC174304
Remote Similarity 0.6909 NPC137958
Remote Similarity 0.6909 NPC273330
Remote Similarity 0.6833 NPC254541
Remote Similarity 0.6833 NPC321468
Remote Similarity 0.6833 NPC317143
Remote Similarity 0.6833 NPC316826
Remote Similarity 0.6833 NPC327748
Remote Similarity 0.6833 NPC320598
Remote Similarity 0.678 NPC317147
Remote Similarity 0.678 NPC318260
Remote Similarity 0.6769 NPC319046
Remote Similarity 0.6721 NPC327170
Remote Similarity 0.6721 NPC329564
Remote Similarity 0.6667 NPC176164
Remote Similarity 0.6667 NPC126779
Remote Similarity 0.6667 NPC189301
Remote Similarity 0.6604 NPC327698
Remote Similarity 0.6604 NPC118459
Remote Similarity 0.66 NPC33721
Remote Similarity 0.6545 NPC227850
Remote Similarity 0.6481 NPC297220
Remote Similarity 0.6441 NPC2801
Remote Similarity 0.6429 NPC328378
Remote Similarity 0.6383 NPC145895
Remote Similarity 0.6349 NPC477644
Remote Similarity 0.6275 NPC327250
Remote Similarity 0.6271 NPC321118
Remote Similarity 0.6271 NPC316889
Remote Similarity 0.625 NPC93081
Remote Similarity 0.625 NPC153370
Remote Similarity 0.625 NPC59867
Remote Similarity 0.625 NPC140872
Remote Similarity 0.6182 NPC306238
Remote Similarity 0.6182 NPC248970
Remote Similarity 0.6167 NPC327831
Remote Similarity 0.6164 NPC314680
Remote Similarity 0.6154 NPC57420
Remote Similarity 0.6154 NPC145658
Remote Similarity 0.614 NPC84636
Remote Similarity 0.614 NPC21142
Remote Similarity 0.614 NPC162620
Remote Similarity 0.614 NPC226027
Remote Similarity 0.614 NPC43204
Remote Similarity 0.614 NPC112890
Remote Similarity 0.614 NPC316231
Remote Similarity 0.614 NPC174246
Remote Similarity 0.614 NPC245027
Remote Similarity 0.614 NPC324825
Remote Similarity 0.614 NPC62045
Remote Similarity 0.6042 NPC260324
Remote Similarity 0.6034 NPC319110
Remote Similarity 0.6034 NPC329181
Remote Similarity 0.6032 NPC473599
Remote Similarity 0.6 NPC329263
Remote Similarity 0.597 NPC325534
Remote Similarity 0.5938 NPC68974
Remote Similarity 0.5921 NPC475542
Remote Similarity 0.5873 NPC245346
Remote Similarity 0.5873 NPC11433
Remote Similarity 0.5873 NPC302003
Remote Similarity 0.5857 NPC477642
Remote Similarity 0.5849 NPC168375
Remote Similarity 0.5849 NPC121517
Remote Similarity 0.5849 NPC326992
Remote Similarity 0.5833 NPC329495
Remote Similarity 0.5806 NPC313263
Remote Similarity 0.5775 NPC328457
Remote Similarity 0.5763 NPC319175
Remote Similarity 0.5738 NPC183845
Remote Similarity 0.5738 NPC279661
Remote Similarity 0.5735 NPC470108
Remote Similarity 0.5732 NPC193386
Remote Similarity 0.5714 NPC278209
Remote Similarity 0.5694 NPC315897
Remote Similarity 0.5694 NPC320865
Remote Similarity 0.5694 NPC477641
Remote Similarity 0.5694 NPC477643
Remote Similarity 0.5692 NPC321419
Remote Similarity 0.5672 NPC88898
Remote Similarity 0.5672 NPC106216
Remote Similarity 0.5667 NPC200550
Remote Similarity 0.5667 NPC155156
Remote Similarity 0.5652 NPC470109
Remote Similarity 0.5636 NPC291186
Remote Similarity 0.5636 NPC167986
Remote Similarity 0.5636 NPC276294
Remote Similarity 0.5634 NPC478256
Remote Similarity 0.5606 NPC118429

Drug Structure

External Identifiers

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

Drug Properties

Molecular Weight  129.04
ALogP  -0.7317
MLogP  1.57
XLogP  -0.647
HDA  4
HBD  2
Rotatable Bonds  3
TPSA  69.89
RO5 Violation  0