ID: ALA545

Max Phase: Approved

Molecular Formula: C2H6O

Molecular Weight: 46.07

Molecule Type: Small molecule

Representations

Synonyms (35): 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 | Ethylicum | Grain alcohol | Sd alcohol | Tecsol | B3324 | FEMA NO. 2419 | NCI-C03134 | NSC-85228 | PM-6193-200
Synonyms from Alternative Forms(35):

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

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

Properties

Molecular Weight: 46.07

Molecular Weight (Monoisotopic): 46.0419

AlogP: 0.00

#Rotatable Bonds: 0

Polar Surface Area: 20.23

Molecular Species: NEUTRAL

HBA: 1

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 1

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: -0.16

CX LogD: -0.16

Aromatic Rings: 0

Heavy Atoms: 3

QED Weighted: 0.41

Np Likeness Score: 0.60

References

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8. 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]

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10. 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]

11. Raad I, Hanna H, Dvorak T, Chaiban G, Hachem R..  (2007)  Optimal antimicrobial catheter lock solution, using different combinations of minocycline, EDTA, and 25-percent ethanol, rapidly eradicates organisms embedded in biofilm.,  51  (1): [PMID:17074799] [10.1128/aac.00154-06]

12. Hagmann WK..  (2008)  The many roles for fluorine in medicinal chemistry.,  51  (15): [PMID:18570365] [10.1021/jm800219f]

13. 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]

14. Nett JE, Guite KM, Ringeisen A, Holoyda KA, Andes DR..  (2008)  Reduced biocide susceptibility in Candida albicans biofilms.,  52  (9): [PMID:18573927] [10.1128/aac.01656-07]

15. PubChem BioAssay data set, 

16. Carr M, Greene LM, Knox AJ, Lloyd DG, Zisterer DM, Meegan MJ..  (2010)  Lead identification of conformationally restricted β-lactam type combretastatin analogues: synthesis, antiproliferative activity and tubulin targeting effects.,  45  (12): [PMID:20933304] [10.1016/j.ejmech.2010.09.033]

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, 

19.  (2008)  Casarett and Doull's Toxicology The Basic Science of Poisons, 7th edition, 

20. 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]

21. Scott S. Auerbach, DrugMatrix¨ and ToxFX¨ Coordinator National Toxicology Program. DrugMatrix in vitro pharmacology data, 

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]

27. PubChem BioAssay data set, 

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]

29. Miller EJ, Mays SG, Baillie MT, Howard RB, Culver DG, Saindane M, Pruett ST, Holt JJ, Menaldino DS, Evers TJ, Reddy GP, Arrendale RF, Natchus MG, Petros JA, Liotta DC..  (2016)  Discovery of a Fluorinated Enigmol Analog with Enhanced in Vivo Pharmacokinetic and Anti-Tumor Properties.,  7  (5): [PMID:27190606] [10.1021/acsmedchemlett.6b00113]

30. WHO Anatomical Therapeutic Chemical Classification, 

31. British National Formulary (72nd edition), 

32. Open TG-GATES,  [10.6019/CHEMBL3885861]

33. DrugMatrix,  [10.6019/CHEMBL3885881]

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