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Identification
NameDihydroxyaluminium
Accession NumberDB01375
TypeSmall Molecule
GroupsApproved
Description

Aluminium monostearate is an organic compound which is a salt of stearic acid and aluminium. It has the molecular formula Al(OH)2C18H35O2. It is also referred to as dihydroxyaluminium or dihydroxy(stearato)aluminium.

It is used to form gels in the packaging of pharmaceuticals, and in the preparation of colors for cosmetics. It is usually safe in commercial products, but aluminium may accumulate in the body.

Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number13682-92-3
WeightAverage: 137.0708
Monoisotopic: 137.02687119
Chemical FormulaC2H8AlNO4
InChI KeyRBNPZEHAODHBPZ-UHFFFAOYSA-M
InChI
InChI=1S/C2H5NO2.Al.2H2O/c3-1-2(4)5;;;/h1,3H2,(H,4,5);;2*1H2/q;+1;;/p-1
IUPAC Name
[(2-aminoacetyl)oxy]alumanylidene dihydrate
SMILES
O.O.NCC(=O)O[Al]
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acids and derivatives
Alternative Parents
Substituents
  • Alpha-amino acid or derivatives
  • Organic metal salt
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionAluminum hydroxide is one component of the antacids recommended in the treatment of stomach ulcers and gastritis. Antacids perform a neutralization reaction, ie. they buffer gastric acid, raising the pH to reduce acidity in the stomach. When gastric hydrochloric acid reaches the nerves in the gasitrointestinal mucosa, they signal pain to the central nervous system. This happens when these nerves are exposed, as in peptic ulcers. The gastric acid may also reach ulcers in the esophagus or the duodenum. Other mechanisms may contribute, such as the effect of aluminum ions inhibiting smooth muscle cell contraction and delaying gastric emptying. Aluminum is known to bind troponin C (a muscle protein) and to interfere with voltage-dependent calcium transport. Aluminum also binds to and inhibits the activity of mitochondrial voltage gated channels (VDAC).
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.8162
Blood Brain Barrier+0.7629
Caco-2 permeable-0.7103
P-glycoprotein substrateNon-substrate0.8037
P-glycoprotein inhibitor INon-inhibitor0.9634
P-glycoprotein inhibitor IINon-inhibitor0.9599
Renal organic cation transporterNon-inhibitor0.924
CYP450 2C9 substrateNon-substrate0.888
CYP450 2D6 substrateNon-substrate0.8633
CYP450 3A4 substrateNon-substrate0.7888
CYP450 1A2 substrateNon-inhibitor0.899
CYP450 2C9 substrateNon-inhibitor0.9264
CYP450 2D6 substrateNon-inhibitor0.9464
CYP450 2C19 substrateNon-inhibitor0.9264
CYP450 3A4 substrateNon-inhibitor0.8674
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.966
Ames testNon AMES toxic0.803
CarcinogenicityNon-carcinogens0.5511
BiodegradationReady biodegradable0.8889
Rat acute toxicity1.5826 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9622
hERG inhibition (predictor II)Non-inhibitor0.9488
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
logP-1.85YOKEL,RA & MCNAMARA,PJ (1988)
Predicted Properties
PropertyValueSource
logP0.49ChemAxon
pKa (Strongest Basic)7.19ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area52.32 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity15.08 m3·mol-1ChemAxon
Polarizability8.34 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis Reference

Jeffrey L. Kaufman, “Preparation of dihydroxyaluminium sodium carbonate.” U.S. Patent US4438085, issued October, 1977.

US4438085
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Troponin C, slow skeletal and cardiac muscles

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: stimulator

Components

Name UniProt ID Details
Troponin C, slow skeletal and cardiac muscles P63316 Details

References:

  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. Pubmed

2. Voltage-dependent anion-selective channel protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Voltage-dependent anion-selective channel protein 1 P21796 Details

References:

  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. Pubmed
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. Pubmed

3. Voltage-dependent anion-selective channel protein 2

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Voltage-dependent anion-selective channel protein 2 P45880 Details

References:

  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. Pubmed
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. Pubmed

4. Voltage-dependent anion-selective channel protein 3

Kind: protein

Organism: Human

Pharmacological action: unknown

Actions: inhibitor

Components

Name UniProt ID Details
Voltage-dependent anion-selective channel protein 3 Q9Y277 Details

References:

  1. Zhang DW, Colombini M: Inhibition by aluminum hydroxide of the voltage-dependent closure of the mitochondrial channel, VDAC. Biochim Biophys Acta. 1989 Apr 25;991(1):68-78. Pubmed
  2. Zhang DW, Colombini M: Group IIIA-metal hydroxides indirectly neutralize the voltage sensor of the voltage-dependent mitochondrial channel, VDAC, by interacting with a dynamic binding site. Biochim Biophys Acta. 1990 Jun 27;1025(2):127-34. Pubmed

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Drug created on July 06, 2007 14:29 / Updated on September 16, 2013 17:14