Propan-2-one

ID: ALA14253

Chembl Id: CHEMBL14253

Cas Number: 67-64-1

PubChem CID: 180

Product Number: A298879

Max Phase: Unknown

Molecular Formula: C3H6O

Molecular Weight: 58.08

Molecule Type: Small molecule

Names and Identifiers

Synonyms: 2-Propanone | Acetone | Dimethyl ketone | Dimethylformaldehyde | Propan-2-one | Pyroacetic ether | Taimax | FEMA NO. 3326 | NSC-135802 | acetone|2-propanone|67-64-1|propanone|Dimethyl ketone|propan-2-one|Pyroacetic ether|Methyl ketone|Dimethylformaldehyde|beta-Ketopropane|Dimethylketal|Chevron acetone|Ketone propane|Aceton|Pyroacetic acid|Ketone, dimethyl|dimethylketone|Acetone (natural)|FEMA No. 3326|Dimethyl formaldehyde|RCRA waste number U002|Taimax|Caswell No. 004|.beta.-Ketopropane|HSDB 41|Show More⌵

Canonical SMILES:  CC(C)=O

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

Standard InChI Key:  CSCPPACGZOOCGX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA14253

   ACETONE

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: Yes

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 58.08

Molecular Weight (Monoisotopic): 58.0419

AlogP: 0.60

#Rotatable Bonds: ┄

Polar Surface Area: 17.07

Molecular Species: NEUTRAL

HBA: 1

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 0.11

CX LogD: 0.11

Aromatic Rings: ┄

Heavy Atoms: 4

QED Weighted: 0.40

Np 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]

11. PubChem BioAssay data set, 

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]

Source

Source(6):

• Scientific Literature
• PubChem BioAssays
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• Gene Expression Atlas Compounds
• Patent Bioactivity Data