POLY(1-BUTENE-CO-PROPYLENE)
General Information
| Mainterm | POLY(1-BUTENE-CO-PROPYLENE) |
| CAS Reg.No.(or other ID) | 29160-13-2 |
| Regnum |
175.105 177.1200 177.1390 177.1520 178.1005 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 168862 |
| IUPAC Name | but-1-ene;prop-1-ene |
| InChI | InChI=1S/C4H8.C3H6/c1-3-4-2;1-3-2/h3H,1,4H2,2H3;3H,1H2,2H3 |
| InChI Key | LMHUKLLZJMVJQZ-UHFFFAOYSA-N |
| Canonical SMILES | CCC=C.CC=C |
| Molecular Formula | C7H14 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 98.189 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 21.5 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 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 A 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 | 98.11 |
| Exact Mass | 98.11 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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 | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9727 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.7841 |
| P-glycoprotein Substrate | Non-substrate | 0.7827 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8892 |
| Non-inhibitor | 0.9269 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9247 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5442 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8474 |
| CYP450 2D6 Substrate | Non-substrate | 0.8694 |
| CYP450 3A4 Substrate | Non-substrate | 0.7547 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7915 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8982 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9385 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8718 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9478 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7305 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9334 |
| Non-inhibitor | 0.9663 | |
| AMES Toxicity | Non AMES toxic | 0.9263 |
| Carcinogens | Carcinogens | 0.8098 |
| Fish Toxicity | High FHMT | 0.9373 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9412 |
| Honey Bee Toxicity | High HBT | 0.8562 |
| Biodegradation | Not ready biodegradable | 0.7498 |
| Acute Oral Toxicity | III | 0.6034 |
| Carcinogenicity (Three-class) | Warning | 0.4918 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3365 | LogS |
| Caco-2 Permeability | 1.5965 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3109 | LD50, mol/kg |
| Fish Toxicity | 1.2098 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2749 | pIGC50, ug/L |
From admetSAR