(3R)-3-HYDROXYDODECANOIC ACID

Identification

Name
(3R)-3-HYDROXYDODECANOIC ACID
Accession Number
DB07930
Description
Not Available
Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 216.3172
Monoisotopic: 216.172544634
Chemical Formula
C12H24O3
Synonyms
Not Available

Pharmacology

Pharmacology
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Indication
Not Available
Contraindications & Blackbox Warnings
Contraindications
Contraindications & Blackbox Warnings
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Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UPeroxisomal acyl-coenzyme A oxidase 1Not AvailableHumans
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half-life
Not Available
Clearance
Not Available
Adverse Effects
Medicalerrors
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Toxicity
Not Available
Affected organisms
Not Available
Pathways
PathwayCategory
Fatty Acid BiosynthesisMetabolic
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Hydroxy acids and derivatives
Sub Class
Medium-chain hydroxy acids and derivatives
Direct Parent
Medium-chain hydroxy acids and derivatives
Alternative Parents
Medium-chain fatty acids / Hydroxy fatty acids / Beta hydroxy acids and derivatives / Secondary alcohols / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alcohol / Aliphatic acyclic compound / Beta-hydroxy acid / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Fatty acid / Fatty acyl / Hydrocarbon derivative / Hydroxy fatty acid
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
(3R)-3-hydroxy fatty acid, 3-hydroxylauric acid (CHEBI:43197) / Hydroxy fatty acids (LMFA01050251)

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MUCMKTPAZLSKTL-LLVKDONJSA-N
InChI
InChI=1S/C12H24O3/c1-2-3-4-5-6-7-8-9-11(13)10-12(14)15/h11,13H,2-10H2,1H3,(H,14,15)/t11-/m1/s1
IUPAC Name
(3R)-3-hydroxydodecanoic acid
SMILES
[H][C@@](O)(CCCCCCCCC)CC(O)=O

References

General References
Not Available
Human Metabolome Database
HMDB0010728
PubChem Compound
5312804
PubChem Substance
99444401
ChemSpider
4472229
ChEBI
43197
ChEMBL
CHEMBL1233457
ZINC
ZINC000016051927
PDBe Ligand
HXD
PDB Entries
2ddh / 4wx0

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.345 mg/mLALOGPS
logP3.63ALOGPS
logP3.25ChemAxon
logS-2.8ALOGPS
pKa (Strongest Acidic)4.67ChemAxon
pKa (Strongest Basic)-2.8ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count10ChemAxon
Refractivity60.2 m3·mol-1ChemAxon
Polarizability26.59 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9763
Blood Brain Barrier+0.768
Caco-2 permeable+0.6421
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9678
P-glycoprotein inhibitor IINon-inhibitor0.8318
Renal organic cation transporterNon-inhibitor0.9304
CYP450 2C9 substrateNon-substrate0.8199
CYP450 2D6 substrateNon-substrate0.8732
CYP450 3A4 substrateNon-substrate0.6643
CYP450 1A2 substrateInhibitor0.5446
CYP450 2C9 inhibitorNon-inhibitor0.8213
CYP450 2D6 inhibitorNon-inhibitor0.911
CYP450 2C19 inhibitorNon-inhibitor0.8965
CYP450 3A4 inhibitorNon-inhibitor0.8825
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9089
Ames testNon AMES toxic0.972
CarcinogenicityNon-carcinogens0.7301
BiodegradationReady biodegradable0.8944
Rat acute toxicity1.3109 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9467
hERG inhibition (predictor II)Non-inhibitor0.8622
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Receptor binding
Specific Function
Catalyzes the desaturation of acyl-CoAs to 2-trans-enoyl-CoAs. Isoform 1 shows highest activity against medium-chain fatty acyl-CoAs and activity decreases with increasing chain length. Isoform 2 i...
Gene Name
ACOX1
Uniprot ID
Q15067
Uniprot Name
Peroxisomal acyl-coenzyme A oxidase 1
Molecular Weight
74423.035 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [PubMed:10592235]

Drug created on September 15, 2010 21:27 / Updated on June 12, 2020 16:52