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Identification
NameAluminium monostearate
Accession NumberDB01375
TypeSmall Molecule
GroupsApproved
DescriptionAluminium 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
Synonyms
Aluminium, dihydroxide stearate
Aluminum monostearate
Aluminum stearate
Aluminum stearate 300
Dibasic aluminium stearate
dibasic aluminum stearate
Dihydroxy(stearato)aluminium
Dihydroxy(stearato)aluminum
dihydroxyaluminum stearate
External Identifiers
  • AL-ST 103
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
Categories
UNIIP9BC99461E
CAS number7047-84-9
WeightAverage: 344.472
Monoisotopic: 344.2507232
Chemical FormulaC18H37AlO4
InChI KeyUGMCXQCYOVCMTB-UHFFFAOYSA-K
InChI
InChI=1S/C18H36O2.Al.2H2O/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18(19)20;;;/h2-17H2,1H3,(H,19,20);;2*1H2/q;+3;;/p-3
IUPAC Name
dihydroxyalumanyl octadecanoate
SMILES
CCCCCCCCCCCCCCCCCC(=O)O[Al](O)O
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of actionAntacids 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).
TargetKindPharmacological actionActionsOrganismUniProt ID
Troponin C, slow skeletal and cardiac musclesProteinunknown
stimulator
HumanP63316 details
Voltage-dependent anion-selective channel protein 1Proteinunknown
inhibitor
HumanP21796 details
Voltage-dependent anion-selective channel protein 2Proteinunknown
inhibitor
HumanP45880 details
Voltage-dependent anion-selective channel protein 3Proteinunknown
inhibitor
HumanQ9Y277 details
Related Articles
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis Reference

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

US4438085
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot 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 inhibitorNon-inhibitor0.9264
CYP450 2D6 inhibitorNon-inhibitor0.9464
CYP450 2C19 inhibitorNon-inhibitor0.9264
CYP450 3A4 inhibitorNon-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
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
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
Water Solubility0.000685 mg/mLALOGPS
logP7.24ALOGPS
logP5.69ChemAxon
logS-5.7ALOGPS
pKa (Strongest Acidic)14.62ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.76 Å2ChemAxon
Rotatable Bond Count18ChemAxon
Refractivity90.49 m3·mol-1ChemAxon
Polarizability43.43 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability0ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as long-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 13 and 21 carbon atoms.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassFatty Acyls
Sub ClassFatty acids and conjugates
Direct ParentLong-chain fatty acids
Alternative Parents
Substituents
  • Long-chain fatty acid
  • Carboxylic acid salt
  • Monocarboxylic acid or derivatives
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxygen compound
  • Organic oxide
  • Hydrocarbon derivative
  • Organic aluminium salt
  • Organic salt
  • Organooxygen compound
  • Organic hydroxide
  • Carbonyl group
  • Organic cation
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
Actions
stimulator
General Function:
Troponin t binding
Specific Function:
Troponin is the central regulatory protein of striated muscle contraction. Tn consists of three components: Tn-I which is the inhibitor of actomyosin ATPase, Tn-T which contains the binding site for tropomyosin and Tn-C. The binding of calcium to Tn-C abolishes the inhibitory action of Tn on actin filaments.
Gene Name:
TNNC1
Uniprot ID:
P63316
Molecular Weight:
18402.36 Da
References
  1. Chen X, Ji ZL, Chen YZ: TTD: Therapeutic Target Database. Nucleic Acids Res. 2002 Jan 1;30(1):412-5. [PubMed:11752352 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
Actions
inhibitor
General Function:
Voltage-gated anion channel activity
Specific Function:
Forms a channel through the mitochondrial outer membrane and also the plasma membrane. The channel at the outer mitochondrial membrane allows diffusion of small hydrophilic molecules; in the plasma membrane it is involved in cell volume regulation and apoptosis. It adopts an open conformation at low or zero membrane potential and a closed conformation at potentials above 30-40 mV. The open stat...
Gene Name:
VDAC1
Uniprot ID:
P21796
Molecular Weight:
30772.39 Da
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:2469483 ]
  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:1694685 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
Actions
inhibitor
General Function:
Voltage-gated anion channel activity
Specific Function:
Forms a channel through the mitochondrial outer membrane that allows diffusion of small hydrophilic molecules. The channel adopts an open conformation at low or zero membrane potential and a closed conformation at potentials above 30-40 mV. The open state has a weak anion selectivity whereas the closed state is cation-selective.
Gene Name:
VDAC2
Uniprot ID:
P45880
Molecular Weight:
31566.265 Da
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:2469483 ]
  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:1694685 ]
Kind
Protein
Organism
Human
Pharmacological action
unknown
Actions
inhibitor
General Function:
Voltage-gated anion channel activity
Specific Function:
Forms a channel through the mitochondrial outer membrane that allows diffusion of small hydrophilic molecules.
Gene Name:
VDAC3
Uniprot ID:
Q9Y277
Molecular Weight:
30658.45 Da
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:2469483 ]
  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:1694685 ]
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Drug created on July 06, 2007 14:29 / Updated on August 17, 2016 12:23