Drug Information

Drug ID:  NPD47
Drug Name:  Calcium Acetate
Molecular Formula:  2C2H4O2.Ca
Canonical SMILES:  [O-]C(=O)C.[O-]C(=O)C.[Ca+2]
Standard InCHI:  InChI=1S/2C2H4O2.Ca/c2*1-2(3)4;/h2*1H3,(H,3,4);/q;;+2/p-2
Standard InCHIKey:  VSGNNIFQASZAOI-UHFFFAOYSA-L
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD47

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
Intermediate Similarity 0.8235 NPC283245
Intermediate Similarity 0.8235 NPC68873
Intermediate Similarity 0.8235 NPC137050
Intermediate Similarity 0.7778 NPC37493
Intermediate Similarity 0.7368 NPC260610
Intermediate Similarity 0.7222 NPC7922
Intermediate Similarity 0.7 NPC181153
Remote Similarity 0.6667 NPC23508
Remote Similarity 0.6667 NPC203105
Remote Similarity 0.6667 NPC8187
Remote Similarity 0.6364 NPC110107
Remote Similarity 0.6087 NPC32280
Remote Similarity 0.6087 NPC28246
Remote Similarity 0.6087 NPC41485
Remote Similarity 0.6087 NPC3693
Remote Similarity 0.6 NPC173862
Remote Similarity 0.5909 NPC307812
Remote Similarity 0.5909 NPC102686
Remote Similarity 0.5833 NPC211250
Remote Similarity 0.5833 NPC314668
Remote Similarity 0.5833 NPC286233
Remote Similarity 0.5833 NPC149209
Remote Similarity 0.5833 NPC127134
Remote Similarity 0.5833 NPC230726
Remote Similarity 0.5833 NPC166804
Remote Similarity 0.5833 NPC201132
Remote Similarity 0.5652 NPC158994
Remote Similarity 0.56 NPC143211
Remote Similarity 0.56 NPC248233

Drug Structure

External Identifiers

TTD  
DrugBank   DB00258
ChEMBL   CHEMBL1200800
IUPHAR/BPS  
PharmaGKB   PA164746897
KEGG Drug   D00931
PubChem CID  
ChEBI   3310
CAS Number  62-54-4

Drug Properties

Molecular Weight  59.01
ALogP  -0.9077
MLogP  1.46
XLogP  -0.561
HDA  2
HBD  0
Rotatable Bonds  2
TPSA  40.13
RO5 Violation  0