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
• #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
  UNII: TCM0BJ44MF
  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 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

References

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