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
UNII
ZIA319275I
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.