1,3-Butanediol
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Basic Info
| Common Name | 1,3-Butanediol(F05501) |
| 2D Structure | |
| Description | 1,3-Butanediol is found in pepper (c. annuum). 1,3-Butanediol is a solvent for flavouring agents 1,3-Butanediol is an organic chemical, an alcohol. It is commonly used as a solvent for food flavouring agents and is a co-monomer used in certain polyurethane and polyester resins. It is one of four stable isomers of butanediol. In biology, 1,3-butanediol is used as a hypoglycaemic agent. 1,3-Butanediol belongs to the family of Secondary Alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
| FRCD ID | F05501 |
| CAS Number | 107-88-0 |
| PubChem CID | 7896 |
| Formula | C4H10O2 |
| IUPAC Name | butane-1,3-diol |
| InChI Key | PUPZLCDOIYMWBV-UHFFFAOYSA-N |
| InChI | InChI=1S/C4H10O2/c1-4(6)2-3-5/h4-6H,2-3H2,1H3 |
| Canonical SMILES | CC(CCO)O |
| Isomeric SMILES | CC(CCO)O |
| Wikipedia | 1,3-Butanediol |
| Synonyms |
Methyltrimethylene glycol
1,3-BUTANEDIOL
Butane-1,3-diol
1,3-Butylene glycol
107-88-0
1,3-Dihydroxybutane
1,3-Butandiol
1-Methyl-1,3-propanediol
beta-Butylene glycol
1,3 Butylene glycol
|
| Classifies |
Plant Toxin
|
| Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
| Kingdom | Organic compounds |
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.122 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 28.7 |
| Monoisotopic Mass | 90.068 |
| Exact Mass | 90.068 |
| XLogP | -0.4 |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9037 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.5724 |
| P-glycoprotein Substrate | Non-substrate | 0.6708 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9123 |
| Non-inhibitor | 0.8958 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8868 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4672 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8073 |
| CYP450 2D6 Substrate | Non-substrate | 0.8439 |
| CYP450 3A4 Substrate | Non-substrate | 0.7130 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5422 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9170 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9044 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8806 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9135 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9078 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8909 |
| Non-inhibitor | 0.9171 | |
| AMES Toxicity | Non AMES toxic | 0.8505 |
| Carcinogens | Non-carcinogens | 0.6390 |
| Fish Toxicity | Low FHMT | 0.9513 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9971 |
| Honey Bee Toxicity | High HBT | 0.6874 |
| Biodegradation | Ready biodegradable | 0.9733 |
| Acute Oral Toxicity | IV | 0.7380 |
| Carcinogenicity (Three-class) | Non-required | 0.7553 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.7959 | LogS |
| Caco-2 Permeability | 1.0130 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 0.7164 | LD50, mol/kg |
| Fish Toxicity | 3.2619 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.1765 | pIGC50, ug/L |
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 ]