1,5-Cyclooctadiene
General Information
| Mainterm | 1,5-Cyclooctadiene |
| CAS Reg.No.(or other ID) | 111-78-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 82916 |
| IUPAC Name | (1Z,5Z)-cycloocta-1,5-diene |
| InChI | InChI=1S/C8H12/c1-2-4-6-8-7-5-3-1/h1-2,7-8H,3-6H2/b2-1-,8-7- |
| InChI Key | VYXHVRARDIDEHS-QGTKBVGQSA-N |
| Canonical SMILES | C1CC=CCCC=C1 |
| Molecular Formula | C8H12 |
| Wikipedia | 1,5-cyclooctadiene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 108.184 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 72.6 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 Q 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 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 g A A I A A I 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 | 108.094 |
| Exact Mass | 108.094 |
| 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 | 2 |
| 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+ | 0.9710 |
| Human Intestinal Absorption | HIA+ | 0.9965 |
| Caco-2 Permeability | Caco2+ | 0.7571 |
| P-glycoprotein Substrate | Non-substrate | 0.7846 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9459 |
| Non-inhibitor | 0.7760 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8396 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4705 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8541 |
| CYP450 2D6 Substrate | Non-substrate | 0.8269 |
| CYP450 3A4 Substrate | Non-substrate | 0.7753 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7230 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9160 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9636 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9282 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9776 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6954 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7823 |
| Non-inhibitor | 0.9510 | |
| AMES Toxicity | Non AMES toxic | 0.9405 |
| Carcinogens | Non-carcinogens | 0.6849 |
| Fish Toxicity | High FHMT | 0.9214 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9599 |
| Honey Bee Toxicity | High HBT | 0.8301 |
| Biodegradation | Not ready biodegradable | 0.8994 |
| Acute Oral Toxicity | III | 0.8179 |
| Carcinogenicity (Three-class) | Warning | 0.4961 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.7650 | LogS |
| Caco-2 Permeability | 1.6536 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9285 | LD50, mol/kg |
| Fish Toxicity | 0.2229 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2917 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Unsaturated hydrocarbons |
| Subclass | Olefins |
| Intermediate Tree Nodes | Cyclic olefins |
| Direct Parent | Cycloalkenes |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cycloalkene - Unsaturated aliphatic hydrocarbon - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cycloalkenes. These are unsaturated monocyclic hydrocarbons having one endocyclic double bond. |
From ClassyFire