Details of the Drug

General Information of Drug (ID: DMV4GDI)

Drug Name
Heptane-1,2,3-Triol
Synonyms (2R,3R)-heptane-1,2,3-triol; HTO; AC1L9G8Y; CHEBI:43208; ZINC2043148; LMFA05000549; DB04079
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) 148.2
Logarithm of the Partition Coefficient (xlogp) 0.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C7H16O3
IUPAC Name
heptane-1,2,3-triol
Canonical SMILES
CCCCC(C(CO)O)O
InChI
InChI=1S/C7H16O3/c1-2-3-4-6(9)7(10)5-8/h6-10H,2-5H2,1H3
InChIKey
HXYCHJFUBNTKQR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
124604
ChEBI ID
CHEBI:67095
CAS Number
103404-57-5
DrugBank ID
DB04079
TTD ID
D0I2IS

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Rhodopsin (RHO) TTH0KSX OPSD_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.