1,4-BUTYLENE GLYCOL
General Information
| Mainterm | 1,4-BUTYLENE GLYCOL |
| CAS Reg.No.(or other ID) | 110-63-4 |
| Regnum |
175.105 177.1500 177.1630 177.2600 177.1680 177.1660 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8064 |
| IUPAC Name | butane-1,4-diol |
| InChI | InChI=1S/C4H10O2/c5-3-1-2-4-6/h5-6H,1-4H2 |
| InChI Key | WERYXYBDKMZEQL-UHFFFAOYSA-N |
| Canonical SMILES | C(CCO)CO |
| Molecular Formula | C4H10O2 |
| Wikipedia | 1,4-Butanediol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 90.122 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 17.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g M 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 g g A I A A A A A A g 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 E A A A A A A A Q A A E A A A A A A B 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 = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 90.068 |
| Exact Mass | 90.068 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.7789 |
| Human Intestinal Absorption | HIA+ | 0.9406 |
| Caco-2 Permeability | Caco2+ | 0.5362 |
| P-glycoprotein Substrate | Non-substrate | 0.7076 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9564 |
| Non-inhibitor | 0.9130 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8661 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5280 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8409 |
| CYP450 2D6 Substrate | Non-substrate | 0.8664 |
| CYP450 3A4 Substrate | Non-substrate | 0.7908 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8355 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9068 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9719 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9475 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9650 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9267 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8362 |
| Non-inhibitor | 0.9054 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.6575 |
| Fish Toxicity | Low FHMT | 0.9095 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9933 |
| Honey Bee Toxicity | High HBT | 0.6871 |
| Biodegradation | Ready biodegradable | 0.7712 |
| Acute Oral Toxicity | III | 0.8013 |
| Carcinogenicity (Three-class) | Non-required | 0.5677 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | 0.1390 | LogS |
| Caco-2 Permeability | 1.3280 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7406 | LD50, mol/kg |
| Fish Toxicity | 3.7127 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -2.1150 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire
Targets
- General Function:
- Mannosyl-oligosaccharide 1,2-alpha-mannosidase activity
- Specific Function:
- Involved in glycoprotein quality control targeting of misfolded glycoproteins for degradation. It primarily trims a single alpha-1,2-linked mannose residue from Man(9)GlcNAc(2) to produce Man(8)GlcNAc(2), but at high enzyme concentrations, as found in the ER quality control compartment (ERQC), it further trims the carbohydrates to Man(5-6)GlcNAc(2).
- Gene Name:
- MAN1B1
- Uniprot ID:
- Q9UKM7
- Molecular Weight:
- 79579.18 Da
- General Function:
- Phospholipid binding
- Specific Function:
- Thought to participate in the regulation of the phospholipid metabolism in biomembranes including eicosanoid biosynthesis. Catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides.
- Gene Name:
- PLA2G2A
- Uniprot ID:
- P14555
- Molecular Weight:
- 16082.525 Da
- General Function:
- Phospholipase a2 activity
- Specific Function:
- PA2 catalyzes the calcium-dependent hydrolysis of the 2-acyl groups in 3-sn-phosphoglycerides. Has a preference for arachidonic-containing phospholipids.
- Gene Name:
- PLA2G2E
- Uniprot ID:
- Q9NZK7
- Molecular Weight:
- 15988.525 Da
- General Function:
- Rna binding
- Specific Function:
- Responsible for synthesis of pseudouridine from uracil-516 in 16S ribosomal RNA.
- Gene Name:
- rsuA
- Uniprot ID:
- P45124
- Molecular Weight:
- 26212.405 Da
- General Function:
- Serine-type endopeptidase activity
- Specific Function:
- Involved in the removal of murein from the sacculus. May also facilitate integration of nascent murein strands into the sacculus by cleaving the peptide bonds between neighboring strands in mature murein.
- Gene Name:
- mepA
- Uniprot ID:
- P0C0T5
- Molecular Weight:
- 30136.415 Da
From T3DB