12-Hydroxydodecanoic Acid

Identification

Name
12-Hydroxydodecanoic Acid
Accession Number
DB03704  (EXPT00021)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
505-95-3
Weight
Average: 216.3172
Monoisotopic: 216.172544634
Chemical Formula
C12H24O3
InChI Key
ZDHCZVWCTKTBRY-UHFFFAOYSA-N
InChI
InChI=1S/C12H24O3/c13-11-9-7-5-3-1-2-4-6-8-10-12(14)15/h13H,1-11H2,(H,14,15)
IUPAC Name
12-hydroxydodecanoic acid
SMILES
OCCCCCCCCCCCC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UAlcohol dehydrogenase class-3Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
Human Metabolome Database
HMDB02059
KEGG Compound
C08317
PubChem Compound
79034
PubChem Substance
46507831
ChemSpider
71366
ChEBI
39567
ChEMBL
CHEMBL55068
HET
12H
PDB Entries
1m6w / 5fyg

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.214 mg/mLALOGPS
logP3.5ALOGPS
logP3.04ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)4.95ChemAxon
pKa (Strongest Basic)-2ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area57.53 Å2ChemAxon
Rotatable Bond Count11ChemAxon
Refractivity60.61 m3·mol-1ChemAxon
Polarizability26.85 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9418
Blood Brain Barrier+0.7144
Caco-2 permeable-0.5855
P-glycoprotein substrateNon-substrate0.7351
P-glycoprotein inhibitor INon-inhibitor0.9791
P-glycoprotein inhibitor IINon-inhibitor0.9252
Renal organic cation transporterNon-inhibitor0.8989
CYP450 2C9 substrateNon-substrate0.8418
CYP450 2D6 substrateNon-substrate0.8931
CYP450 3A4 substrateNon-substrate0.7786
CYP450 1A2 substrateNon-inhibitor0.9088
CYP450 2C9 inhibitorNon-inhibitor0.9043
CYP450 2D6 inhibitorNon-inhibitor0.9707
CYP450 2C19 inhibitorNon-inhibitor0.9622
CYP450 3A4 inhibitorNon-inhibitor0.9543
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9759
Ames testNon AMES toxic0.9486
CarcinogenicityNon-carcinogens0.7964
BiodegradationReady biodegradable0.9364
Rat acute toxicity1.3311 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9462
hERG inhibition (predictor II)Non-inhibitor0.9276
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
GC-MS Spectrum - EI-BGC-MSsplash10-053v-9100000000-a92cb682b3bdad87a6b8
GC-MS Spectrum - EI-BGC-MSsplash10-000t-9600000000-80739833ebc1d91a8f41
MS/MS Spectrum - Quattro_QQQ 10V, PositiveLC-MS/MSsplash10-014i-1790000000-86939bdc2617444c9391
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0002-0910000000-844a5190b2e310ec626f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000t-1900000000-499d158a0890694b2f7d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-07gv-9600000000-cc905025c302321c2c33
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0790000000-ba75e81dad07b4533bfa
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00kb-1920000000-64041ca2f1e9970c6e5e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4m-9600000000-2c68993598743f556da6
1H NMR Spectrum1D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

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 / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Medium-chain hydroxy acid / Medium-chain fatty acid / Hydroxy fatty acid / Straight chain fatty acid / Fatty acyl / Fatty acid / Carboxylic acid derivative / Carboxylic acid / Monocarboxylic acid or derivatives / Carbonyl group
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
medium-chain fatty acid, omega-hydroxy fatty acid (CHEBI:39567) / Hydroxy fatty acids (C08317) / Hydroxy fatty acids (LMFA01050039)

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Class-III ADH is remarkably ineffective in oxidizing ethanol, but it readily catalyzes the oxidation of long-chain primary alcohols and the oxidation of S-(hydroxymethyl) glutathione.
Gene Name
ADH5
Uniprot ID
P11766
Uniprot Name
Alcohol dehydrogenase class-3
Molecular Weight
39723.945 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]
  3. 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 June 13, 2005 07:24 / Updated on November 09, 2017 03:31