Details of the Drug

General Information of Drug (ID: DMM1LG2)

Drug Name
Dihydroxyacetone
Synonyms
1,3-dihydroxyacetone; Dihydroxyacetone; 96-26-4; 1,3-Dihydroxypropan-2-one; Chromelin; 1,3-Dihydroxy-2-propanone; glycerone; Triulose; Viticolor; Soleal; Oxatone; Dihyxal; Oxantin; Otan; 2-Propanone, 1,3-dihydroxy-; 1,3-Dihydroxypropanone; 1,3-Dihydroxydimethyl ketone; NSC-24343; Ketochromin; Bis(hydroxymethyl) ketone; UNII-O10DDW6JOO; dihydroxy-acetone; 2-Propanone, 1,3-dihydroxy; BRN 1740268; CCRIS 4899; AI3-24477; Dihydroxyacetone [USP]; EINECS 202-494-5; O10DDW6JOO; 1,2-Dihydroxy-2-propanone; CHEBI:16016; RXKJFZQQPQGTFL-UHFFFAOYSA-N
Indication
Disease Entry ICD 11 Status REF
Sunburn EJ40 Approved [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 90.08
Logarithm of the Partition Coefficient (xlogp) -1.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C3H6O3
IUPAC Name
1,3-dihydroxypropan-2-one
Canonical SMILES
C(C(=O)CO)O
InChI
InChI=1S/C3H6O3/c4-1-3(6)2-5/h4-5H,1-2H2
InChIKey
RXKJFZQQPQGTFL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
670
ChEBI ID
CHEMBL16016
CAS Number
96-26-4
UNII
O10DDW6JOO
DrugBank ID
DB01775
TTD ID
D09KDV
INTEDE ID
DR2086
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Triokinase/FMN cyclase (TKFC)
Main DME 		DEX9ZJQ TKFC_HUMAN Substrate [2]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
10 kDa heat shock protein, mitochondrial (HSPE1) OT7JSZLB CH10_HUMAN Gene/Protein Processing [3]
60 kDa heat shock protein, mitochondrial (HSPD1) OTTO1Y11 CH60_HUMAN Gene/Protein Processing [3]
Alpha-crystallin B chain (CRYAB) OTY4JGYU CRYAB_HUMAN Gene/Protein Processing [3]
C-C motif chemokine 21 (CCL21) OT7DOXEM CCL21_HUMAN Gene/Protein Processing [3]
C-C motif chemokine 3 (CCL3) OTW2H3ND CCL3_HUMAN Gene/Protein Processing [3]
C-C motif chemokine 4 (CCL4) OT6B8P25 CCL4_HUMAN Gene/Protein Processing [3]
Collagenase 3 (MMP13) OTY8BZIE MMP13_HUMAN Protein Interaction/Cellular Processes [4]
Cyclin-C (CCNC) OTMVK4K4 CCNC_HUMAN Gene/Protein Processing [3]
Cyclin-dependent kinase inhibitor 1 (CDKN1A) OTQWHCZE CDN1A_HUMAN Gene/Protein Processing [3]
DNA damage-inducible transcript 3 protein (DDIT3) OTI8YKKE DDIT3_HUMAN Gene/Protein Processing [3]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
2 Bifunctional homodimeric triokinase/FMN cyclase: contribution of protein domains to the activities of the human enzyme and molecular dynamics simulation of domain movements. J Biol Chem. 2014 Apr 11;289(15):10620-36.
3 The sunless tanning agent dihydroxyacetone induces stress response gene expression and signaling in cultured human keratinocytes and reconstructed epidermis. Redox Biol. 2020 Sep;36:101594. doi: 10.1016/j.redox.2020.101594. Epub 2020 May 29.
4 Assessing the respiratory toxicity of dihydroxyacetone using an in vitro human airway epithelial tissue model. Toxicol In Vitro. 2019 Sep;59:78-86. doi: 10.1016/j.tiv.2019.04.007. Epub 2019 Apr 5.