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 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 1.0 NPC227707
High Similarity 1.0 NPC99573
High Similarity 1.0 NPC102981
High Similarity 1.0 NPC88278
High Similarity 1.0 NPC137987
High Similarity 1.0 NPC113212
High Similarity 1.0 NPC134616
High Similarity 1.0 NPC530323
High Similarity 1.0 NPC608400
High Similarity 1.0 NPC608437
Remote Similarity 0.5714 NPC163707
Remote Similarity 0.5714 NPC264395
Remote Similarity 0.5455 NPC248933
Remote Similarity 0.5455 NPC31981
Remote Similarity 0.5455 NPC557214
Remote Similarity 0.5455 NPC584813
Remote Similarity 0.5455 NPC610241

Drug Structure

External Identifiers

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