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:  Pre-clinical
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8599

Similarity is measured using the Tanimoto coefficient (Tc) , which compares the binary fingerprints of two molecules. Tc is calculated as the intersection divided by the union of '1' bits in the fingerprints, ranging from 0 to 1, with 1 indicating highest similarity.
Tanimoto coefficient is calculated based on PubChem 881-bit substructure fingerprints.


  Similar Natural Products

High Similarity: Tc>=0.85; Intermediate Similarity: 0.7 <= Tc < 0.85; Remote Similarity: 0.5 <= Tc < 0.7

Similarity Level Similarity Score Natural Product ID
High Similarity 0.9231 NPC100749
Remote Similarity 0.625 NPC326760
Remote Similarity 0.6 NPC320218
Remote Similarity 0.6 NPC317121
Remote Similarity 0.6 NPC152099
Remote Similarity 0.5882 NPC329534
Remote Similarity 0.5882 NPC316493
Remote Similarity 0.5882 NPC317436
Remote Similarity 0.5556 NPC231722
Remote Similarity 0.5556 NPC192400
Remote Similarity 0.5556 NPC325303
Remote Similarity 0.5556 NPC20286
Remote Similarity 0.5556 NPC19045
Remote Similarity 0.5556 NPC22339
Remote Similarity 0.55 NPC185339
Remote Similarity 0.5385 NPC68874
Remote Similarity 0.5385 NPC327795
Remote Similarity 0.5333 NPC165123
Remote Similarity 0.5263 NPC318721
Remote Similarity 0.5263 NPC322601
Remote Similarity 0.5263 NPC328411

Drug Structure

External Identifiers

TTD  
DrugBank  
ChEMBL  
IUPHAR/BPS  
PharmaGKB  
KEGG Drug  
PubChem CID   0
ChEBI  
CAS Number  

Drug Properties

Molecular Weight  148
ALogP  -3.07
MLogP  1.24
XLogP  -3.2
HDA  6
HBD  2
Rotatable Bonds  7
TPSA  120.72
RO5 Violation  0