ACETONE

ID: ALA14253

Max Phase: Unknown

Molecular Formula: C3H6O

Molecular Weight: 58.08

Molecule Type: Small molecule

Associated Items:

Representations

Synonyms (9): 2-Propanone | Acetone | Dimethyl ketone | Dimethylformaldehyde | Propan-2-one | Pyroacetic ether | Taimax | FEMA NO. 3326 | NSC-135802
Synonyms from Alternative Forms(9):

    Canonical SMILES:  CC(C)=O

    Standard InChI:  InChI=1S/C3H6O/c1-3(2)4/h1-2H3

    Standard InChI Key:  CSCPPACGZOOCGX-UHFFFAOYSA-N

    Associated Targets(Human)

    Prelamin-A/C 36751 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Tyrosyl-DNA phosphodiesterase 1 345557 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Associated Targets(non-human)

    Lithobates pipiens 29 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Oryctolagus cuniculus 11301 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Mus musculus 284745 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Microbotryum violaceum 192 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Legionella pneumophila 143 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Free fatty acid receptor 3 73 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Rattus norvegicus 775804 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Influenza A virus 11224 Activities

    Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

    Molecule Features

    Natural Product: NoOral: NoChemical Probe: NoParenteral: No
    Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
    Chirality: YesAvailability: NoProdrug: No

    Drug Indications

    MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

    Mechanisms of Action

    Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

    Properties

    Molecular Weight: 58.08Molecular Weight (Monoisotopic): 58.0419AlogP: 0.60#Rotatable Bonds: 0
    Polar Surface Area: 17.07Molecular Species: NEUTRALHBA: 1HBD: 0
    #RO5 Violations: 0HBA (Lipinski): 1HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
    CX Acidic pKa: CX Basic pKa: CX LogP: 0.11CX LogD: 0.11
    Aromatic Rings: 0Heavy Atoms: 4QED Weighted: 0.40Np Likeness Score: 0.09

    References

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    2. Stiefl N, Baumann K..  (2003)  Mapping property distributions of molecular surfaces: algorithm and evaluation of a novel 3D quantitative structure-activity relationship technique.,  46  (8): [PMID:12672239] [10.1021/jm021077w]
    3. Wilson LY, Famini GR..  (1991)  Using theoretical descriptors in quantitative structure-activity relationships: some toxicological indices.,  34  (5): [PMID:2033592] [10.1021/jm00109a021]
    4. Cozzini P, Fornabaio M, Marabotti A, Abraham DJ, Kellogg GE, Mozzarelli A..  (2002)  Simple, intuitive calculations of free energy of binding for protein-ligand complexes. 1. Models without explicit constrained water.,  45  (12): [PMID:12036355] [10.1021/jm0200299]
    5. Ghose AK, Crippen GM..  (1985)  Use of physicochemical parameters in distance geometry and related three-dimensional quantitative structure-activity relationships: a demonstration using Escherichia coli dihydrofolate reductase inhibitors.,  28  (3): [PMID:3882967] [10.1021/jm00381a013]
    6. Lombardo F, Blake JF, Curatolo WJ..  (1996)  Computation of brain-blood partitioning of organic solutes via free energy calculations.,  39  (24): [PMID:8941388] [10.1021/jm960163r]
    7. Matsuda H, Ando S, Morikawa T, Kataoka S, Yoshikawa M..  (2005)  Structure-activity relationships of 1'S-1'-acetoxychavicol acetate for inhibitory effect on NO production in lipopolysaccharide-activated mouse peritoneal macrophages.,  15  (7): [PMID:15780639] [10.1016/j.bmcl.2005.01.070]
    8. Caron G, Ermondi G..  (2005)  Calculating virtual log P in the alkane/water system (log P(N)(alk)) and its derived parameters deltalog P(N)(oct-alk) and log D(pH)(alk).,  48  (9): [PMID:15857133] [10.1021/jm048980b]
    9. Toulmin A, Wood JM, Kenny PW..  (2008)  Toward prediction of alkane/water partition coefficients.,  51  (13): [PMID:18558667] [10.1021/jm701549s]
    10. Pérez-Garrido A, Morales Helguera A, Abellán Guillén A, Cordeiro MN, Garrido Escudero A..  (2009)  Convenient QSAR model for predicting the complexation of structurally diverse compounds with beta-cyclodextrins.,  17  (2): [PMID:19056282] [10.1016/j.bmc.2008.11.040]
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    12. Siddiqui IN, Zahoor A, Hussain H, Ahmed I, Ahmad VU, Padula D, Draeger S, Schulz B, Meier K, Steinert M, Kurtán T, Flörke U, Pescitelli G, Krohn K..  (2011)  Diversonol and blennolide derivatives from the endophytic fungus Microdiplodia sp.: absolute configuration of diversonol.,  74  (3): [PMID:21244021] [10.1021/np100730b]
    13. Abraham MH, Ibrahim A, Acree WE..  (2008)  Air to lung partition coefficients for volatile organic compounds and blood to lung partition coefficients for volatile organic compounds and drugs.,  43  (3): [PMID:17544548] [10.1016/j.ejmech.2007.04.002]
    14. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 
    15. PubChem BioAssay data set, 
    16. Unpublished dataset, 
    17. PubChem BioAssay data set, 
    18. Fujita T, Nishioka T, Nakajima M..  (1977)  Hydrogen-bonding parameter and its significance in quantitative structure--activity studies.,  20  (8): [PMID:894678] [10.1021/jm00218a017]
    19.  (2001)  Identification of modulators of GPR41 or GPR42 activity, 
    20. DrugMatrix,  [10.6019/CHEMBL3885881]
    21. Ilyina IV, Zarubaev VV, Lavrentieva IN, Shtro AA, Esaulkova IL, Korchagina DV, Borisevich SS, Volcho KP, Salakhutdinov NF..  (2018)  Highly potent activity of isopulegol-derived substituted octahydro-2H-chromen-4-ols against influenza A and B viruses.,  28  (11): [PMID:29716780] [10.1016/j.bmcl.2018.04.057]
    22. Spaeth A, Graeler A, Maisch T, Plaetzer K..  (2018)  CureCuma-cationic curcuminoids with improved properties and enhanced antimicrobial photodynamic activity.,  159  [PMID:29331487] [10.1016/j.ejmech.2017.09.072]