POLYBUTADIENE
General Information
| Mainterm | POLYBUTADIENE |
| CAS Reg.No.(or other ID) | 9003-17-2 |
| Regnum |
175.105 175.300 176.180 177.1010 177.1200 177.1210 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7845 |
| IUPAC Name | buta-1,3-diene |
| InChI | InChI=1S/C4H6/c1-3-4-2/h3-4H,1-2H2 |
| InChI Key | KAKZBPTYRLMSJV-UHFFFAOYSA-N |
| Canonical SMILES | C=CC=C |
| Molecular Formula | C4H6 |
| Wikipedia | 1,3-butadiene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 54.092 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 21.0 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B 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 A A A A A A A A A A A A A A A A A A G A A A A A A A C A C A A A A A A A A A A A C A A C B C A A A A A A A A A A A I A A A A A A A I A A A A A Q 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 A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 54.047 |
| Exact Mass | 54.047 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 4 |
| 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+ | 0.9727 |
| Human Intestinal Absorption | HIA+ | 0.9811 |
| Caco-2 Permeability | Caco2+ | 0.7835 |
| P-glycoprotein Substrate | Non-substrate | 0.8612 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9510 |
| Non-inhibitor | 0.9751 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9052 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5205 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8520 |
| CYP450 2D6 Substrate | Non-substrate | 0.8650 |
| CYP450 3A4 Substrate | Non-substrate | 0.7995 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8413 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9263 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9684 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9750 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8169 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9412 |
| Non-inhibitor | 0.9803 | |
| AMES Toxicity | Non AMES toxic | 0.8606 |
| Carcinogens | Carcinogens | 0.6970 |
| Fish Toxicity | High FHMT | 0.8989 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6056 |
| Honey Bee Toxicity | High HBT | 0.8624 |
| Biodegradation | Not ready biodegradable | 0.6090 |
| Acute Oral Toxicity | II | 0.7318 |
| Carcinogenicity (Three-class) | Warning | 0.5255 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.5021 | LogS |
| Caco-2 Permeability | 1.6951 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4995 | LD50, mol/kg |
| Fish Toxicity | 0.1930 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0439 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Olefins |
| Intermediate Tree Nodes | Acyclic olefins |
| Direct Parent | Alkadienes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Alkadiene - Unsaturated aliphatic hydrocarbon - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as alkadienes. These are acyclic hydrocarbons that contain exactly two carbon-to-carbon double bonds. |
From ClassyFire