SEBACIC ACID
General Information
Mainterm | SEBACIC ACID |
CAS Reg.No.(or other ID) | 111-20-6 |
Regnum |
175.105 175.300 175.320 177.1200 177.1500 177.1630 177.1390 177.2420 |
From www.fda.gov
Computed Descriptors
Download SDF2D Structure | |
CID | 5192 |
IUPAC Name | decanedioic acid |
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) |
InChI Key | CXMXRPHRNRROMY-UHFFFAOYSA-N |
Canonical SMILES | C(CCCCC(=O)O)CCCC(=O)O |
Molecular Formula | C10H18O4 |
Wikipedia | sebacic acid |
From Pubchem
Computed Properties
Property Name | Property Value |
---|---|
Molecular Weight | 202.25 |
Hydrogen Bond Donor Count | 2 |
Hydrogen Bond Acceptor Count | 4 |
Rotatable Bond Count | 9 |
Complexity | 157.0 |
CACTVS Substructure Key Fingerprint | A A A D c e B w O A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A C A C A g A A A C A A A A g A I A A C Q C A A A A A A A A A A A A A E A A A A A A B I A A A A A Q A A E A A A A A A G I y K C A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A A = = |
Topological Polar Surface Area | 74.6 |
Monoisotopic Mass | 202.121 |
Exact Mass | 202.121 |
Compound Is Canonicalized | True |
Formal Charge | 0 |
Heavy Atom Count | 14 |
Defined Atom Stereocenter Count | 0 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Isotope Atom Count | 0 |
Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
Model | Result | Probability |
---|---|---|
Absorption | ||
Blood-Brain Barrier | BBB+ | 0.7397 |
Human Intestinal Absorption | HIA+ | 0.5731 |
Caco-2 Permeability | Caco2- | 0.6412 |
P-glycoprotein Substrate | Non-substrate | 0.6969 |
P-glycoprotein Inhibitor | Non-inhibitor | 0.9845 |
Non-inhibitor | 0.9229 | |
Renal Organic Cation Transporter | Non-inhibitor | 0.9359 |
Distribution | ||
Subcellular localization | Mitochondria | 0.8984 |
Metabolism | ||
CYP450 2C9 Substrate | Non-substrate | 0.8447 |
CYP450 2D6 Substrate | Non-substrate | 0.9050 |
CYP450 3A4 Substrate | Non-substrate | 0.7534 |
CYP450 1A2 Inhibitor | Non-inhibitor | 0.9046 |
CYP450 2C9 Inhibitor | Non-inhibitor | 0.9390 |
CYP450 2D6 Inhibitor | Non-inhibitor | 0.9729 |
CYP450 2C19 Inhibitor | Non-inhibitor | 0.9762 |
CYP450 3A4 Inhibitor | Non-inhibitor | 0.9600 |
CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9927 |
Excretion | ||
Toxicity | ||
Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9348 |
Non-inhibitor | 0.9602 | |
AMES Toxicity | Non AMES toxic | 0.9132 |
Carcinogens | Non-carcinogens | 0.8382 |
Fish Toxicity | High FHMT | 0.8783 |
Tetrahymena Pyriformis Toxicity | High TPT | 0.6559 |
Honey Bee Toxicity | High HBT | 0.6229 |
Biodegradation | Ready biodegradable | 0.8506 |
Acute Oral Toxicity | IV | 0.6448 |
Carcinogenicity (Three-class) | Non-required | 0.7514 |
From admetSAR
ADMET Predicted Profile --- Regression
Model | Value | Unit |
---|---|---|
Absorption | ||
Aqueous solubility | -1.8273 | LogS |
Caco-2 Permeability | 0.3625 | LogPapp, cm/s |
Distribution | ||
Metabolism | ||
Excretion | ||
Toxicity | ||
Rat Acute Toxicity | 1.3577 | LD50, mol/kg |
Fish Toxicity | 2.3886 | pLC50, mg/L |
Tetrahymena Pyriformis Toxicity | -0.3850 | pIGC50, ug/L |
From admetSAR
Toxicity Profile
Route of Exposure | |
---|---|
Mechanism of Toxicity | |
Metabolism | |
Toxicity Values | |
Lethal Dose | |
Carcinogenicity (IARC Classification) | No indication of carcinogenicity to humans (not listed by IARC). |
Minimum Risk Level | |
Health Effects | |
Treatment | |
Reference |
|
From T3DB
Taxonomic Classification
Kingdom | Organic compounds |
---|---|
Superclass | Lipids and lipid-like molecules |
Class | Fatty Acyls |
Subclass | Fatty acids and conjugates |
Intermediate Tree Nodes | Not available |
Direct Parent | Medium-chain fatty acids |
Alternative Parents | |
Molecular Framework | Aliphatic acyclic compounds |
Substituents | Medium-chain fatty acid - Dicarboxylic acid or derivatives - Carboxylic acid - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic acyclic compound |
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. |
From ClassyFire
Targets
- General Function:
- Zinc ion binding
- Specific Function:
- Nuclear hormone receptor. The steroid hormones and their receptors are involved in the regulation of eukaryotic gene expression and affect cellular proliferation and differentiation in target tissues. Ligand-dependent nuclear transactivation involves either direct homodimer binding to a palindromic estrogen response element (ERE) sequence or association with other DNA-binding transcription factors, such as AP-1/c-Jun, c-Fos, ATF-2, Sp1 and Sp3, to mediate ERE-independent signaling. Ligand binding induces a conformational change allowing subsequent or combinatorial association with multiprotein coactivator complexes through LXXLL motifs of their respective components. Mutual transrepression occurs between the estrogen receptor (ER) and NF-kappa-B in a cell-type specific manner. Decreases NF-kappa-B DNA-binding activity and inhibits NF-kappa-B-mediated transcription from the IL6 promoter and displace RELA/p65 and associated coregulators from the promoter. Recruited to the NF-kappa-B response element of the CCL2 and IL8 promoters and can displace CREBBP. Present with NF-kappa-B components RELA/p65 and NFKB1/p50 on ERE sequences. Can also act synergistically with NF-kappa-B to activate transcription involving respective recruitment adjacent response elements; the function involves CREBBP. Can activate the transcriptional activity of TFF1. Also mediates membrane-initiated estrogen signaling involving various kinase cascades. Isoform 3 is involved in activation of NOS3 and endothelial nitric oxide production. Isoforms lacking one or several functional domains are thought to modulate transcriptional activity by competitive ligand or DNA binding and/or heterodimerization with the full length receptor. Essential for MTA1-mediated transcriptional regulation of BRCA1 and BCAS3. Isoform 3 can bind to ERE and inhibit isoform 1.
- Gene Name:
- ESR1
- Uniprot ID:
- P03372
- Molecular Weight:
- 66215.45 Da
References
- Sipes NS, Martin MT, Kothiya P, Reif DM, Judson RS, Richard AM, Houck KA, Dix DJ, Kavlock RJ, Knudsen TB: Profiling 976 ToxCast chemicals across 331 enzymatic and receptor signaling assays. Chem Res Toxicol. 2013 Jun 17;26(6):878-95. doi: 10.1021/tx400021f. Epub 2013 May 16. [23611293 ]
From T3DB