Drug Information

Drug ID:  NPD8599
Drug Name:  Aluminium Acetotartrate
Molecular Formula:  C4H6O6.C2H4O2.Al
Canonical SMILES:  OC(C(C(=O)[O-])O)C(=O)[O-].[O-]C(=O)C.[Al+3]
Standard InCHI:  InChI=1S/C4H6O6.C2H4O2.Al/c5-1(3(7)8)2(6)4(9)10;1-2(3)4;/h1-2,5-6H,(H,7,8)(H,9,10);1H3,(H,3,4);/q;;+3/p-3
Standard InCHIKey:  KQVRYPWCDUCYPZ-UHFFFAOYSA-K
Max Developmental Stage:  Approved
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8599

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

Drug Structure

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External Identifiers

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

Drug Properties

Molecular Weight  148.00
ALogP  -3.07
MLogP  1.24
XLogP  -3.2
HDA  6
HBD  2
Rotatable Bonds  7
TPSA  120.72
RO5 Violation  0