Drug Information

Drug ID:  NPD8996
Drug Name:  Inositol
Molecular Formula:  C6H12O6
Canonical SMILES:  O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)O)O
Standard InCHI:  InChI=1S/C6H12O6/c7-1-2(8)4(10)6(12)5(11)3(1)9/h1-12H/t1-,2-,3-,4+,5-,6-
Standard InCHIKey:  CDAISMWEOUEBRE-GPIVLXJGSA-N
Max Developmental Stage:  Phase 3
Max Developmental Stage Source:  ChEMBL

  Structural Similarity Between NPASS Natural Products and NPD8996

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  180.06
ALogP  -3.0642
MLogP  1.46
XLogP  -1.458
HDA  6
HBD  6
Rotatable Bonds  6
TPSA  121.38
RO5 Violation  1