Details of the Drug

General Information of Drug (ID: DMR8VJA)

Drug Name
HSDB-41
Synonyms
Aceton; Aceton [German, Dutch, Polish]; Acetone (natural); Acetone; Acetone [NF]; Chevron acetone; Dimethyl formaldehyde; Dimethyl ketone; Dimethylformaldehyde; Dimethylketal; Ketone propane; Ketone, dimethyl; Ketone, dimethyl-; Methyl ketone; Pyroacetic acid; Pyroacetic ether; RCRA waste number U002; UN1090; acetone; beta-Ketopropane; dimethylketone; propan-2-one; propanone; .beta.-Ketopropane; 2-propanone; 67-64-1; CCRIS 5953; Caswell No. 004; EINECS 200-662-2; FEMA No. 3326; HSDB 41; MFCD00008765; NSC 135802; UNII-1364PS73AF
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 58.08
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 0
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 1
Chemical Identifiers
Formula
C3H6O
IUPAC Name
propan-2-one
Canonical SMILES
CC(=O)C
InChI
CSCPPACGZOOCGX-UHFFFAOYSA-N
InChIKey
1S/C3H6O/c1-3(2)4/h1-2H3
Cross-matching ID
PubChem CID
180
ChEBI ID
CHEBI:15347
CAS Number
67-64-1
INTEDE ID
DR2231

Molecular Interaction Atlas of This Drug


Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
Acetone carboxylase (ACX) DE3YZC9 D5ASJ5_RHOCB Substrate [1]
Acetone carboxylase (ACX) DEFUSL7 ACXB_XANP2 Substrate [1]

Drug Off-Target (DOT)
DOT Name DOT ID UniProt ID Interaction REF
Catalase (CAT) OTHEBX9R CATA_HUMAN Gene/Protein Processing [2]
Cytochrome P450 2E1 (CYP2E1) OTHQ17JG CP2E1_HUMAN Regulation of Drug Effects [3]
Fibroblast growth factor receptor 2 (FGFR2) OTLOPACK FGFR2_HUMAN Gene/Protein Processing [4]
Fibronectin (FN1) OTB5ZN4Q FINC_HUMAN Gene/Protein Processing [5]
G1/S-specific cyclin-D1 (CCND1) OT8HPTKJ CCND1_HUMAN Gene/Protein Processing [4]
Integrin alpha-5 (ITGA5) OT3RCI67 ITA5_HUMAN Gene/Protein Processing [4]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 The human gastric pathogen Helicobacter pylori has a potential acetone carboxylase that enhances its ability to colonize mice. BMC Microbiol. 2008 Jan 23;8:14.
2 In vitro evaluation of oxidative damage from organic solvent vapours on human skin. Toxicol In Vitro. 2006 Apr;20(3):324-31.
3 The cyp2e1-humanized transgenic mouse: role of cyp2e1 in acetaminophen hepatotoxicity. Drug Metab Dispos. 2005 Mar;33(3):449-57. doi: 10.1124/dmd.104.002402. Epub 2004 Dec 2.
4 Ethanol and acetone stimulate the proliferation of HaCaT keratinocytes: the possible role of alcohol in exacerbating psoriasis. Arch Dermatol Res. 2003 Jun;295(2):56-62. doi: 10.1007/s00403-003-0399-2. Epub 2003 Apr 26.
5 Identifying the Transcriptional Response of Cancer and Inflammation-Related Genes in Lung Cells in Relation to Ambient Air Chemical Mixtures in Houston, Texas. Environ Sci Technol. 2020 Nov 3;54(21):13807-13816. doi: 10.1021/acs.est.0c02250. Epub 2020 Oct 16.