Details of the Drug

General Information of Drug (ID: DM9GPKR)

Drug Name
3-Hydroxy-2-butanone
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) -0.3
Rotatable Bond Count (rotbonds) 1
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C4H8O2
IUPAC Name
3-hydroxybutan-2-one
Canonical SMILES
CC(C(=O)C)O
InChI
InChI=1S/C4H8O2/c1-3(5)4(2)6/h3,5H,1-2H3
InChIKey
ROWKJAVDOGWPAT-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
179
ChEBI ID
CHEMBL15688
CAS Number
513-86-0
TTD ID
D00NDF
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Monoamine oxidase type B (MAO-B) TTGP7BY AOFB_HUMAN Inhibitor [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Aldo-keto reductase family 1 member B1 (AKR1B1) OTRX72TH ALDR_HUMAN Biotransformations [2]
Aldo-keto reductase family 1 member B10 (AKR1B10) OTOA4HTH AK1BA_HUMAN Biotransformations [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Monoamine oxidase type B (MAO-B) DTT MAOB 2.65E-02 1.12E-02 0.07
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Novel monoamine oxidase inhibitors: a patent review (2012 - 2014).Expert Opin Ther Pat. 2015 Jan;25(1):91-110.
2 Biocatalytic production of alpha-hydroxy ketones and vicinal diols by yeast and human aldo-keto reductases. Chem Biol Interact. 2013 Feb 25;202(1-3):195-203.