POLYBUTENE
General Information
| Mainterm | POLYBUTENE |
| CAS Reg.No.(or other ID) | 9003-29-6 |
| Regnum |
175.105 176.170 177.2600 178.3570 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6435908 |
| IUPAC Name | but-1-ene;(E)-but-2-ene |
| InChI | InChI=1S/2C4H8/c2*1-3-4-2/h3-4H,1-2H3;3H,1,4H2,2H3/b4-3+; |
| InChI Key | WTOOLIQYCQJDBG-BJILWQEISA-N |
| Canonical SMILES | CCC=C.CC=CC |
| Molecular Formula | C8H16 |
| Wikipedia | Polybutylene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 112.216 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 29.2 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C A A A A A A C A A C B C A A A A A A A g A A A I C A A A A A g A 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 | 112.125 |
| Exact Mass | 112.125 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9698 |
| Human Intestinal Absorption | HIA+ | 0.9891 |
| Caco-2 Permeability | Caco2+ | 0.7702 |
| P-glycoprotein Substrate | Non-substrate | 0.7865 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8608 |
| Non-inhibitor | 0.8797 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9326 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5160 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8389 |
| CYP450 2D6 Substrate | Non-substrate | 0.8512 |
| CYP450 3A4 Substrate | Non-substrate | 0.7223 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8041 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9009 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9367 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8922 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9249 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6900 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9282 |
| Non-inhibitor | 0.9610 | |
| AMES Toxicity | Non AMES toxic | 0.9050 |
| Carcinogens | Carcinogens | 0.8265 |
| Fish Toxicity | High FHMT | 0.9381 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9678 |
| Honey Bee Toxicity | High HBT | 0.8757 |
| Biodegradation | Not ready biodegradable | 0.8688 |
| Acute Oral Toxicity | III | 0.7711 |
| Carcinogenicity (Three-class) | Warning | 0.5273 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8354 | LogS |
| Caco-2 Permeability | 1.6419 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5801 | LD50, mol/kg |
| Fish Toxicity | 1.0499 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0856 | pIGC50, ug/L |
From admetSAR