POLYCHLOROPRENE
General Information
| Mainterm | POLYCHLOROPRENE |
| CAS Reg.No.(or other ID) | 9010-98-4 |
| Regnum |
175.300 177.1010 177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31369 |
| IUPAC Name | 2-chlorobuta-1,3-diene |
| InChI | InChI=1S/C4H5Cl/c1-3-4(2)5/h3H,1-2H2 |
| InChI Key | YACLQRRMGMJLJV-UHFFFAOYSA-N |
| Canonical SMILES | C=CC(=C)Cl |
| Molecular Formula | C4H5Cl |
| Wikipedia | chloroprene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 88.534 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 54.7 |
| CACTVS Substructure Key Fingerprint | A A A D c Y B g A 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 G A I A A A A A C A K 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 | 88.008 |
| Exact Mass | 88.008 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 5 |
| 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+ | 0.9684 |
| Human Intestinal Absorption | HIA+ | 0.9897 |
| Caco-2 Permeability | Caco2+ | 0.7052 |
| P-glycoprotein Substrate | Non-substrate | 0.8721 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9431 |
| Non-inhibitor | 0.9806 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8953 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4756 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8521 |
| CYP450 2D6 Substrate | Non-substrate | 0.8419 |
| CYP450 3A4 Substrate | Non-substrate | 0.7144 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6666 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8277 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9415 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6941 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9138 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7644 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9407 |
| Non-inhibitor | 0.9579 | |
| AMES Toxicity | AMES toxic | 0.6038 |
| Carcinogens | Carcinogens | 0.7640 |
| Fish Toxicity | High FHMT | 0.9481 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9583 |
| Honey Bee Toxicity | High HBT | 0.8937 |
| Biodegradation | Not ready biodegradable | 0.8762 |
| Acute Oral Toxicity | II | 0.7681 |
| Carcinogenicity (Three-class) | Non-required | 0.5829 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.3750 | LogS |
| Caco-2 Permeability | 1.6170 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.6113 | LD50, mol/kg |
| Fish Toxicity | 0.4915 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.3629 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organohalogen compounds |
| Class | Vinyl halides |
| Subclass | Vinyl chlorides |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Vinyl chlorides |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Chloroalkene - Haloalkene - Vinyl chloride - Hydrocarbon derivative - Organochloride - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as vinyl chlorides. These are vinyl halides in which a chlorine atom is bonded to an sp2-hybridised carbon atom. |
From ClassyFire