Details of the Drug

General Information of Drug (ID: DMWAPGI)

Drug Name
Hexane-1,6-Diol
Synonyms
1,6-HEXANEDIOL; Hexane-1,6-diol; 629-11-8; Hexamethylene glycol; 1,6-Dihydroxyhexane; Hexamethylenediol; alpha,omega-Hexanediol; .alpha.,.omega.-Hexanediol; UNII-ZIA319275I; CCRIS 8982; 6-hydroxy-1-hexanol; 1,6-Hexylene Glycol; HSDB 6488; NSC 508; EINECS 211-074-0; 1,6-Hexanediol, 97%; BRN 1633461; AI3-03307; CHEBI:43078; XXMIOPMDWAUFGU-UHFFFAOYSA-N; ZIA319275I; HEZ; 1,6hexanediol; 1.6-hexanediol; 1,6 hexanediol; 1,6-hexandiol; 1.6-hexandiol; .omega.-Hexanediol; 1,6-hexane diol; hexan-1,6-diol; 1,6-hexan-diol
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 118.17
Logarithm of the Partition Coefficient (xlogp) 0.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C6H14O2
IUPAC Name
hexane-1,6-diol
Canonical SMILES
C(CCCO)CCO
InChI
InChI=1S/C6H14O2/c7-5-3-1-2-4-6-8/h7-8H,1-6H2
InChIKey
XXMIOPMDWAUFGU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
12374
ChEBI ID
CHEBI:43078
CAS Number
629-11-8
DrugBank ID
DB02210
TTD ID
D0O0ZU

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glucocorticoid receptor (NR3C1) TTYRL6O GCR_HUMAN Inhibitor [1]
Phospholipase A2 (PLA2G1B) TT9V5JH PA21B_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.