Ethanol

ID: ALA545

Chembl Id: CHEMBL545

Max Phase: Approved

Molecular Formula: C2H6O

Molecular Weight: 46.07

Molecule Type: Small molecule

Names and Identifiers

Synonyms: Alcohol | Alcohol 190 proof | Alcohol 95% | Alcohol anhydrous | Alcohol denat. | Alcohol denatured | Alcohol, absolute | Alcohol, dehydrated | Alcohol, denatured | Alcohol, diluted | Alcohol,dehydrated | Alcohol,denatured | Alcohol,ethyl | Alcohol,sda | Alcoholum | Anhydrous ethanol | Dehydrated ethanol | Edible alcohol | Ethanol | Ethanol in alcoholic beverages | Ethanol, anhydrous | Ethanol, dehydrated | Ethanolum | Ethyl alcohol | Ethyl alcohol, absolute | Ethyl alcohol, dehydrated | EthylicuShow More⌵

Trade Names(6): Ablysinol | Ethanol | Ethyl Alcohol | Methylated mineral | Spirigel | Surg

Canonical SMILES:  CCO

Standard InChI:  InChI=1S/C2H6O/c1-2-3/h3H,2H2,1H3

Standard InChI Key:  LFQSCWFLJHTTHZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA545

   ALCOHOL

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: Yes

Molecule Type: Small molecule

Topical: Yes

First In Class: No

Black Box: No

Chirality: Yes

Availability: Yes

Prodrug: No

Calculated Properties

Molecular Weight: 46.07

Molecular Weight (Monoisotopic): 46.0419

AlogP: 0.00

#Rotatable Bonds: ┄

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: -0.16

CX LogD: -0.16

Aromatic Rings: ┄

Heavy Atoms: 3

QED Weighted: 0.41

Np Likeness Score: 0.60

References

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15. PubChem BioAssay data set, 

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17. Fourches D, Barnes JC, Day NC, Bradley P, Reed JZ, Tropsha A..  (2010)  Cheminformatics analysis of assertions mined from literature that describe drug-induced liver injury in different species.,  23  (1): [PMID:20014752] [10.1021/tx900326k]

18. Unpublished dataset, 

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22. USP Dictionary of USAN and International Names (2010 edition) and USAN registrations 2007-date, 

23. Sánchez-Navarro JA, Cañizares MC, Cano EA, Pallás V..  (2007)  Plant tissue distribution and chemical inactivation of six carnation viruses.,  26  (7): [PMID:32287715] [10.1016/j.cropro.2006.09.016]

24. Khan AKR, Sahu VK, Singh RK, Khan SA.  (2009)  Comparative QSTR study of saturated alcohols based on topological, constitutional, geometrical, and getaway descriptors,  18  (9): [10.1007/s00044-009-9166-z]

25. Nidiry ES..  (2003)  Quantitative structure-fungitoxicity relationships of some monohydric alcohols.,  51  (18): [PMID:12926880] [10.1021/jf0301448]

26. Kim YS, Shin DH..  (2004)  Volatile constituents from the leaves of Callicarpa japonica Thunb. and their antibacterial activities.,  52  (4): [PMID:14969531] [10.1021/jf034936d]

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28. 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]

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31. British National Formulary (72nd edition), 

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34. Watkins D, Gong C, Kellish P, Arya DP..  (2017)  Probing A-form DNA: A fluorescent aminosugar probe and dual recognition by anthraquinone-neomycin conjugates.,  25  (4): [PMID:28129992] [10.1016/j.bmc.2016.11.003]

35. Unpublished dataset, 

36. Jeffries B, Wang Z, Felstead HR, Le Questel JY, Scott JS, Chiarparin E, Graton J, Linclau B..  (2020)  Systematic Investigation of Lipophilicity Modulation by Aliphatic Fluorination Motifs.,  63  (3): [PMID:31894985] [10.1021/acs.jmedchem.9b01172]

37. Guo X, Feng Y, Wang X, Liu Y, Liu W, Li Q, Wang J, Xue S, Zhao ZK..  (2019)  Characterization of the substrate scope of an alcohol dehydrogenase commonly used as methanol dehydrogenase.,  29  (12): [PMID:31006524] [10.1016/j.bmcl.2019.04.025]

38. Syafni N, Faleschini MT, Garifulina A, Danton O, Gupta MP, Hering S, Hamburger M..  (2022)  Clerodane Diterpenes from Casearia corymbosa as Allosteric GABA_A Receptor Modulators.,  85  (5.0): [PMID:35475609] [10.1021/acs.jnatprod.1c00840]

Source

Source(9):

• Scientific Literature
• PubChem BioAssays
• Clinical Candidates
• FDA Approved Drug Products with Therapeutic Equivalence Evaluations (Orange Book)
• Open TG-GATEs
• USP Dictionary of USAN and International Drug Names
• DrugMatrix
• WHO Anatomical Therapeutic Chemical Classification
• British National Formulary