2-butyl-2-ethyl-1,3-propanediol
General Information
| Mainterm | 2-butyl-2-ethyl-1,3-propanediol |
| CAS Reg.No.(or other ID) | 115-84-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61038 |
| IUPAC Name | 2-butyl-2-ethylpropane-1,3-diol |
| InChI | InChI=1S/C9H20O2/c1-3-5-6-9(4-2,7-10)8-11/h10-11H,3-8H2,1-2H3 |
| InChI Key | DSKYSDCYIODJPC-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)(CO)CO |
| Molecular Formula | C9H20O2 |
| Wikipedia | 2-ethyl-2-butyl-1,3-propanediol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 160.257 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 6 |
| Complexity | 87.6 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 D g C g g A I C 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 I A A A A A Q A A F A A A A A A G A w A A P 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 | 160.146 |
| Exact Mass | 160.146 |
| XLogP3 | None |
| XLogP3-AA | 1.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9272 |
| Human Intestinal Absorption | HIA+ | 0.9722 |
| Caco-2 Permeability | Caco2+ | 0.6084 |
| P-glycoprotein Substrate | Substrate | 0.5101 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9439 |
| Non-inhibitor | 0.5438 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8735 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7052 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8474 |
| CYP450 2D6 Substrate | Non-substrate | 0.8409 |
| CYP450 3A4 Substrate | Non-substrate | 0.6648 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6223 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7583 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8492 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8410 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9271 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8342 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9394 |
| Non-inhibitor | 0.7996 | |
| AMES Toxicity | Non AMES toxic | 0.9248 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | Low FHMT | 0.6142 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9030 |
| Honey Bee Toxicity | High HBT | 0.6845 |
| Biodegradation | Not ready biodegradable | 0.8030 |
| Acute Oral Toxicity | IV | 0.4876 |
| Carcinogenicity (Three-class) | Non-required | 0.6510 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8612 | LogS |
| Caco-2 Permeability | 0.9918 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5602 | LD50, mol/kg |
| Fish Toxicity | 2.6419 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.4957 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire