Identification
Name12-Hydroxydodecanoic Acid
Accession NumberDB03704  (EXPT00021)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
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
Categories
UNIINot Available
CAS number505-95-3
WeightAverage: 216.3172
Monoisotopic: 216.172544634
Chemical FormulaC12H24O3
InChI KeyZDHCZVWCTKTBRY-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Alcohol dehydrogenase class-3ProteinunknownNot AvailableHumanP11766 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
Spectrum TypeDescriptionSplash Key
LC-MS/MSLC-MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)splash10-014i-1790000000-86939bdc2617444c9391View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-0002-0910000000-844a5190b2e310ec626fView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-000t-1900000000-499d158a0890694b2f7dView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-07gv-9600000000-cc905025c302321c2c33View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-014i-0790000000-ba75e81dad07b4533bfaView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-00kb-1920000000-64041ca2f1e9970c6e5eView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0a4m-9600000000-2c68993598743f556da6View in MoNA
1D NMR1H NMR SpectrumNot Available
2D NMR[1H,13C] 2D NMR SpectrumNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as medium-chain hydroxy acids and derivatives. These are hydroxy acids with a 6 to 12 carbon atoms long side chain.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganic acids and derivatives
Sub ClassHydroxy acids and derivatives
Direct ParentMedium-chain hydroxy acids and derivatives
Alternative ParentsMedium-chain fatty acids / Hydroxy fatty acids / Straight chain fatty acids / Monocarboxylic acids and derivatives / Carboxylic acids / Primary alcohols / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
SubstituentsMedium-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 FrameworkAliphatic acyclic compounds
External Descriptorsmedium-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
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 June 11, 2017 16:24