DICYCLOPENTADIENE
General Information
| Mainterm | DICYCLOPENTADIENE |
| CAS Reg.No.(or other ID) | 77-73-6 |
| Regnum |
177.2600 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6492 |
| IUPAC Name | |
| InChI | InChI=1S/C10H12/c1-2-9-7-4-5-8(6-7)10(9)3-1/h1-2,4-5,7-10H,3,6H2 |
| InChI Key | HECLRDQVFMWTQS-UHFFFAOYSA-N |
| Canonical SMILES | C1C=CC2C1C3CC2C=C3 |
| Molecular Formula | C10H12 |
| Wikipedia | Dicyclopentadiene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 132.206 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 212.0 |
| 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 Y I E A A A g A A A A A A A Q A A A A A A A A G A A A A A A A D Q 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 I A A Q A A A A A A g A A I A A M A g M A O g A A A A A A A A A A A A A A A A A A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 132.094 |
| Exact Mass | 132.094 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9749 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6989 |
| P-glycoprotein Substrate | Non-substrate | 0.8027 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9474 |
| Non-inhibitor | 0.9077 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8445 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7353 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8544 |
| CYP450 2D6 Substrate | Non-substrate | 0.8659 |
| CYP450 3A4 Substrate | Non-substrate | 0.7797 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6463 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8945 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9397 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8436 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9104 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6514 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8785 |
| Non-inhibitor | 0.9588 | |
| AMES Toxicity | Non AMES toxic | 0.9133 |
| Carcinogens | Non-carcinogens | 0.7430 |
| Fish Toxicity | High FHMT | 0.9778 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9821 |
| Honey Bee Toxicity | High HBT | 0.8695 |
| Biodegradation | Not ready biodegradable | 0.9125 |
| Acute Oral Toxicity | III | 0.7791 |
| Carcinogenicity (Three-class) | Warning | 0.4795 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.0225 | LogS |
| Caco-2 Permeability | 1.5465 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5711 | LD50, mol/kg |
| Fish Toxicity | -0.3253 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3417 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Hydrocarbons |
| Class | Polycyclic hydrocarbons |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Polycyclic hydrocarbons |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Unsaturated hydrocarbon - Olefin - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms. |
From ClassyFire