BUTYLENE GLYCOL
General Information
| Mainterm | BUTYLENE GLYCOL |
| CAS Reg.No.(or other ID) | 25265-75-2 |
| Regnum |
175.300 176.180 176.210 177.1390 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 165788 |
| IUPAC Name | butane-1,1-diol |
| InChI | InChI=1S/C4H10O2/c1-2-3-4(5)6/h4-6H,2-3H2,1H3 |
| InChI Key | CDQSJQSWAWPGKG-UHFFFAOYSA-N |
| Canonical SMILES | CCCC(O)O |
| Molecular Formula | C4H10O2 |
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 | 2 |
| Complexity | 26.7 |
| 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 w g A M C C 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 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 = = |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.8839 |
| Human Intestinal Absorption | HIA+ | 0.9681 |
| Caco-2 Permeability | Caco2+ | 0.6013 |
| P-glycoprotein Substrate | Non-substrate | 0.6935 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9669 |
| Non-inhibitor | 0.9770 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9524 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4658 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7845 |
| CYP450 2D6 Substrate | Non-substrate | 0.8945 |
| CYP450 3A4 Substrate | Non-substrate | 0.7668 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6364 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9030 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9429 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9268 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9613 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9687 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9443 |
| Non-inhibitor | 0.9555 | |
| AMES Toxicity | Non AMES toxic | 0.9098 |
| Carcinogens | Non-carcinogens | 0.5950 |
| Fish Toxicity | Low FHMT | 0.5809 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8537 |
| Honey Bee Toxicity | High HBT | 0.6728 |
| Biodegradation | Ready biodegradable | 0.9228 |
| Acute Oral Toxicity | III | 0.6623 |
| Carcinogenicity (Three-class) | Non-required | 0.6463 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.1766 | LogS |
| Caco-2 Permeability | 0.8993 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8317 | LD50, mol/kg |
| Fish Toxicity | 3.3305 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.2464 | 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 | Carbonyl hydrates |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Carbonyl hydrate - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as carbonyl hydrates. These are organic compounds containing two hydroxyl groups attached to a carbon atom. |
From ClassyFire