Drug Information

Drug ID:  NPD9125
Drug Name:  Sodium Citrate
Molecular Formula:  C6H8O7.3Na
Canonical SMILES:  [O-]C(=O)C(CC(=O)[O-])(CC(=O)[O-])O.[Na+].[Na+].[Na+]
Standard InCHI:  InChI=1S/C6H8O7.3Na/c7-3(8)1-6(13,5(11)12)2-4(9)10;;;/h13H,1-2H2,(H,7,8)(H,9,10)(H,11,12);;;/q;3*+1/p-3
Standard InCHIKey:  HRXKRNGNAMMEHJ-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD9125

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 0.9778 NPC293378
High Similarity 0.898 NPC65985
High Similarity 0.88 NPC6883
High Similarity 0.8627 NPC60830
High Similarity 0.8627 NPC68743
High Similarity 0.86 NPC323401
High Similarity 0.86 NPC19676
Intermediate Similarity 0.8462 NPC198377
Intermediate Similarity 0.8302 NPC61567
Intermediate Similarity 0.8148 NPC179624
Intermediate Similarity 0.8043 NPC310220
Intermediate Similarity 0.7609 NPC240109
Intermediate Similarity 0.7556 NPC128713
Intermediate Similarity 0.7347 NPC242655
Intermediate Similarity 0.7347 NPC38891
Intermediate Similarity 0.7213 NPC241949
Intermediate Similarity 0.7083 NPC19044
Intermediate Similarity 0.7083 NPC192402
Intermediate Similarity 0.7083 NPC24751
Intermediate Similarity 0.7083 NPC100742
Intermediate Similarity 0.7083 NPC97444
Intermediate Similarity 0.7083 NPC121018
Intermediate Similarity 0.7037 NPC277878
Remote Similarity 0.6909 NPC196612
Remote Similarity 0.6739 NPC1037
Remote Similarity 0.6735 NPC35661
Remote Similarity 0.6667 NPC270088
Remote Similarity 0.6604 NPC247546
Remote Similarity 0.6604 NPC172086
Remote Similarity 0.66 NPC228782
Remote Similarity 0.66 NPC313565
Remote Similarity 0.66 NPC259982
Remote Similarity 0.6596 NPC317945
Remote Similarity 0.6538 NPC133771
Remote Similarity 0.6481 NPC46254
Remote Similarity 0.6458 NPC325454
Remote Similarity 0.6444 NPC125575
Remote Similarity 0.6441 NPC293692
Remote Similarity 0.6441 NPC220922
Remote Similarity 0.6429 NPC317680
Remote Similarity 0.623 NPC323945
Remote Similarity 0.6154 NPC319680
Remote Similarity 0.6129 NPC320296
Remote Similarity 0.6122 NPC38930
Remote Similarity 0.6061 NPC57788
Remote Similarity 0.6061 NPC53879
Remote Similarity 0.5957 NPC7814
Remote Similarity 0.5957 NPC127142
Remote Similarity 0.5938 NPC317651
Remote Similarity 0.5938 NPC258690
Remote Similarity 0.5918 NPC206924
Remote Similarity 0.5909 NPC236709
Remote Similarity 0.5893 NPC328954
Remote Similarity 0.5882 NPC320331
Remote Similarity 0.587 NPC212144
Remote Similarity 0.5738 NPC3547
Remote Similarity 0.5714 NPC159089
Remote Similarity 0.5686 NPC222792
Remote Similarity 0.5686 NPC316217
Remote Similarity 0.5625 NPC307027
Remote Similarity 0.5625 NPC469921
Remote Similarity 0.5614 NPC476469
Remote Similarity 0.56 NPC109026

Drug Structure

External Identifiers

TTD  
DrugBank   DB09154
ChEMBL   CHEMBL1355
IUPHAR/BPS  
PharmaGKB  
KEGG Drug   D05855
PubChem CID  
ChEBI   53258
CAS Number  68-04-2

Drug Properties

Molecular Weight  189.00
ALogP  -3.4284
MLogP  1.35
XLogP  -3.69
HDA  7
HBD  1
Rotatable Bonds  9
TPSA  140.62
RO5 Violation  0