ISOPRENE
General Information
| Mainterm | ISOPRENE |
| CAS Reg.No.(or other ID) | 78-79-5 |
| Regnum |
176.180 177.1210 177.2600 177.1810 177.1420 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6557 |
| IUPAC Name | 2-methylbuta-1,3-diene |
| InChI | InChI=1S/C5H8/c1-4-5(2)3/h4H,1-2H2,3H3 |
| InChI Key | RRHGJUQNOFWUDK-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C=C |
| Molecular Formula | C5H8 |
| Wikipedia | isoprene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 68.119 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 1 |
| Complexity | 51.1 |
| 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 D A C A A A A C A A A A A A C A A i B C A A A A A A A g A A A I A A A A A A g 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 | 68.063 |
| Exact Mass | 68.063 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9180 |
| Human Intestinal Absorption | HIA+ | 0.9854 |
| Caco-2 Permeability | Caco2+ | 0.7134 |
| P-glycoprotein Substrate | Non-substrate | 0.7665 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8779 |
| Non-inhibitor | 0.9732 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8879 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5788 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8486 |
| CYP450 2D6 Substrate | Non-substrate | 0.8955 |
| CYP450 3A4 Substrate | Non-substrate | 0.7266 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8327 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9286 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9412 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9028 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9478 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7222 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9007 |
| Non-inhibitor | 0.9708 | |
| AMES Toxicity | Non AMES toxic | 0.8877 |
| Carcinogens | Carcinogens | 0.7020 |
| Fish Toxicity | High FHMT | 0.8302 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.7340 |
| Honey Bee Toxicity | High HBT | 0.8777 |
| Biodegradation | Ready biodegradable | 0.5959 |
| Acute Oral Toxicity | II | 0.5263 |
| Carcinogenicity (Three-class) | Warning | 0.5473 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.8252 | LogS |
| Caco-2 Permeability | 1.5963 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2091 | LD50, mol/kg |
| Fish Toxicity | 0.5744 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7648 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Branched unsaturated hydrocarbons |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Branched unsaturated hydrocarbons |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Branched unsaturated hydrocarbon - Alkadiene - Unsaturated aliphatic hydrocarbon - Olefin - Acyclic olefin - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as branched unsaturated hydrocarbons. These are hydrocarbons that contains one or more unsaturated carbon atoms, and an aliphatic branch. |
From ClassyFire