Identification
- Generic Name
- Sebacic acid
- DrugBank Accession Number
- DB07645
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Sebacic acid (DB07645)
- Weight
- Average: 202.2475
Monoisotopic: 202.120509064 - Chemical Formula
- C10H18O4
- Synonyms
- 1,10-decanedioic acid
- 1,8-dicarboxyoctane
- Decanedioic acid
- Sebacinsäure
- External IDs
- NSC-19492
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
Prevent Adverse Drug Events TodayTap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events with our Clinical API- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHemoglobin subunit alpha Not Available Humans UHemoglobin subunit beta Not Available Humans - 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
Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs Browse all" title="About SNP Mediated Effects/ADRs" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug Interactions Learn More" title="About Drug Interactions" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as medium-chain fatty acids. These are fatty acids with an aliphatic tail that contains between 4 and 12 carbon atoms.
- Kingdom
- Organic compounds
- Super Class
- Lipids and lipid-like molecules
- Class
- Fatty Acyls
- Sub Class
- Fatty acids and conjugates
- Direct Parent
- Medium-chain fatty acids
- Alternative Parents
- Dicarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Aliphatic acyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Hydrocarbon derivative / Medium-chain fatty acid / Organic oxide / Organic oxygen compound / Organooxygen compound
- Molecular Framework
- Aliphatic acyclic compounds
- External Descriptors
- alpha,omega-dicarboxylic acid (CHEBI:41865) / Dicarboxylic acids (C08277) / Dicarboxylic acids (LMFA01170006)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 97AN39ICTC
- CAS number
- 111-20-6
- InChI Key
- CXMXRPHRNRROMY-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
References
- Synthesis Reference
Kazunori Yamataka, Yuuji Matsuoka, Toshiro Isoya, "Process for producing sebacic acid." U.S. Patent US4237317, issued September, 1974.
US4237317- General References
- Not Available
- External Links
- Human Metabolome Database
- HMDB0000792
- KEGG Compound
- C08277
- PubChem Compound
- 5192
- PubChem Substance
- 99444116
- ChemSpider
- 5004
- 1427068
- ChEBI
- 41865
- ChEMBL
- CHEMBL1232164
- ZINC
- ZINC000001531045
- PDBe Ligand
- DEC
- Wikipedia
- Sebacic_acid
- PDB Entries
- 1cls
Clinical Trials
- Clinical Trials Learn More" title="About Clinical Trials" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
Phase Status Purpose Conditions Count
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
Property Value Source Water Solubility 0.912 mg/mL ALOGPS logP 1.93 ALOGPS logP 2.27 Chemaxon logS -2.4 ALOGPS pKa (Strongest Acidic) 4.72 Chemaxon Physiological Charge -2 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 74.6 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 51.14 m3·mol-1 Chemaxon Polarizability 22.61 Å3 Chemaxon Number of Rings 0 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - 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 inhibitor Non-inhibitor 0.939 CYP450 2D6 inhibitor Non-inhibitor 0.9729 CYP450 2C19 inhibitor Non-inhibitor 0.9762 CYP450 3A4 inhibitor 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
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
- Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 157.5228294 predictedDarkChem Lite v0.1.0 [M-H]- 157.5078294 predictedDarkChem Lite v0.1.0 [M-H]- 157.6775294 predictedDarkChem Lite v0.1.0 [M-H]- 142.06067 predictedDeepCCS 1.0 (2019) [M+H]+ 145.88802 predictedDeepCCS 1.0 (2019) [M+Na]+ 154.8719 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.
- Gene Name
- HBA1
- Uniprot ID
- P69905
- Uniprot Name
- Hemoglobin subunit alpha
- Molecular Weight
- 15257.405 Da
References
- 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. [Article]
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Oxygen transporter activity
- Specific Function
- Involved in oxygen transport from the lung to the various peripheral tissues.LVV-hemorphin-7 potentiates the activity of bradykinin, causing a decrease in blood pressure.Spinorphin: functions as an...
- Gene Name
- HBB
- Uniprot ID
- P68871
- Uniprot Name
- Hemoglobin subunit beta
- Molecular Weight
- 15998.34 Da
References
- 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. [Article]
Drug created at September 15, 2010 21:24 / Updated at June 12, 2020 16:52