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Identification
NameSEBACIC ACID
Accession NumberDB07645
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 202.2475
Monoisotopic: 202.120509064
Chemical FormulaC10H18O4
InChI KeyCXMXRPHRNRROMY-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O4/c11-9(12)7-5-3-1-2-4-6-8-10(13)14/h1-8H2,(H,11,12)(H,13,14)
IUPAC Name
decanedioic acid
SMILES
OC(=O)CCCCCCCCC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassDicarboxylic Acids and Derivatives
Direct parentDicarboxylic Acids and Derivatives
Alternative parentsFatty Acids and Conjugates; Polyamines; Enolates; Carboxylic Acids
Substituentsenolate; polyamine; carboxylic acid
Classification descriptionThis compound belongs to the dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
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
Property Value Probability
Human Intestinal Absorption + 0.5731
Blood Brain Barrier + 0.7397
Caco-2 permeable - 0.6412
P-glycoprotein substrate Non-substrate 0.6969
P-glycoprotein inhibitor I Non-inhibitor 0.9845
P-glycoprotein inhibitor II Non-inhibitor 0.9229
Renal organic cation transporter Non-inhibitor 0.9359
CYP450 2C9 substrate Non-substrate 0.8447
CYP450 2D6 substrate Non-substrate 0.905
CYP450 3A4 substrate Non-substrate 0.7534
CYP450 1A2 substrate Non-inhibitor 0.9046
CYP450 2C9 substrate Non-inhibitor 0.939
CYP450 2D6 substrate Non-inhibitor 0.9729
CYP450 2C19 substrate Non-inhibitor 0.9762
CYP450 3A4 substrate Non-inhibitor 0.96
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9927
Ames test Non AMES toxic 0.9132
Carcinogenicity Non-carcinogens 0.8382
Biodegradation Ready biodegradable 0.8506
Rat acute toxicity 1.3577 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9348
hERG inhibition (predictor II) Non-inhibitor 0.9602
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility9.12e-01 g/lALOGPS
logP1.93ALOGPS
logP2.27ChemAxon
logS-2.4ALOGPS
pKa (strongest acidic)4.72ChemAxon
physiological charge-2ChemAxon
hydrogen acceptor count4ChemAxon
hydrogen donor count2ChemAxon
polar surface area74.6ChemAxon
rotatable bond count9ChemAxon
refractivity51.14ChemAxon
polarizability22.6ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraGC-MSMS/MSLC-MS1D NMR2D NMR
References
Synthesis Reference

Kazunori Yamataka, Yuuji Matsuoka, Toshiro Isoya, “Process for producing sebacic acid.” U.S. Patent US4237317, issued September, 1974.

US4237317
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound5192
PubChem Substance99444116
ChemSpider5004
ChEBI41865
ChEMBL
HETDEC
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Hemoglobin subunit alpha

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit alpha P69905 Details

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

2. Hemoglobin subunit beta

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Hemoglobin subunit beta P68871 Details

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

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Drug created on September 15, 2010 15:24 / Updated on September 16, 2013 18:07