Details of the Drug

General Information of Drug (ID: DM7BQ65)

Drug Name
4-Hydroxy-2-Butanone
Synonyms
4-Hydroxy-2-butanone; 4-Hydroxybutan-2-one; 590-90-9; 2-Butanone, 4-hydroxy-; Methylolacetone; 3-Oxo-1-butanol; 3-Oxobutanol; 3-Ketobutan-1-ol; Monomethylolacetone; 4-Butanol-2-one; UNII-TCM0BJ44MF; 2-Hydroxyethyl methyl ketone; NSC 41219; TCM0BJ44MF; CH3C(O)CH2CH2OH; LVSQXDHWDCMMRJ-UHFFFAOYSA-N; BUQ; Ketones, C4-6, beta-hydroxy; 3-ketobutanol; 4-hydroxy butanone; EINECS 209-693-6; 1-hydroxy-3-butanone; 4-oxidanylbutan-2-one; 1d7j; 1 -hydroxy-3-butanone; 4-hydroxy-butan-2-one; AI3-11747; EC 209-693-6; ACMC-1B12A
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) 88.11
Logarithm of the Partition Coefficient (xlogp) -0.8
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C4H8O2
IUPAC Name
4-hydroxybutan-2-one
Canonical SMILES
CC(=O)CCO
InChI
InChI=1S/C4H8O2/c1-4(6)2-3-5/h5H,2-3H2,1H3
InChIKey
LVSQXDHWDCMMRJ-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
111509
ChEBI ID
CHEBI:41268
CAS Number
590-90-9
DrugBank ID
DB04094
TTD ID
D04NBE

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
FK506-binding protein 1A (FKBP1A) TTMW94E FKB1A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
FK506-binding protein 1A (FKBP1A) DTT FKBP1A 9.70E-01 -0.04 -0.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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