5-METHYLENE-2-NORBORNENE
General Information
| Mainterm | 5-METHYLENE-2-NORBORNENE |
| CAS Reg.No.(or other ID) | 694-91-7 |
| Regnum |
177.2600 177.1520 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 260380 |
| IUPAC Name | 5-methylidenebicyclo[2.2.1]hept-2-ene |
| InChI | InChI=1S/C8H10/c1-6-4-7-2-3-8(6)5-7/h2-3,7-8H,1,4-5H2 |
| InChI Key | WTQBISBWKRKLIJ-UHFFFAOYSA-N |
| Canonical SMILES | C=C1CC2CC1C=C2 |
| Molecular Formula | C8H10 |
| Wikipedia | 5-methylenenorbornene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 106.168 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 153.0 |
| 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 A A A A g 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 Q C A A A A A A A A A A A C A A i 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 A A A O 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 = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 106.078 |
| Exact Mass | 106.078 |
| XLogP3 | None |
| XLogP3-AA | 2.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9227 |
| Human Intestinal Absorption | HIA+ | 0.9881 |
| Caco-2 Permeability | Caco2+ | 0.7028 |
| P-glycoprotein Substrate | Non-substrate | 0.7576 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8811 |
| Non-inhibitor | 0.9852 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8135 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7174 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8957 |
| CYP450 2D6 Substrate | Non-substrate | 0.8920 |
| CYP450 3A4 Substrate | Non-substrate | 0.7435 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6333 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8815 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9118 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7760 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7176 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5312 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8788 |
| Non-inhibitor | 0.9621 | |
| AMES Toxicity | Non AMES toxic | 0.8629 |
| Carcinogens | Non-carcinogens | 0.6494 |
| Fish Toxicity | High FHMT | 0.9334 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8165 |
| Honey Bee Toxicity | High HBT | 0.8818 |
| Biodegradation | Ready biodegradable | 0.6124 |
| Acute Oral Toxicity | III | 0.7009 |
| Carcinogenicity (Three-class) | Warning | 0.5468 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.9184 | LogS |
| Caco-2 Permeability | 1.7311 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7577 | LD50, mol/kg |
| Fish Toxicity | -0.0987 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0667 | 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 homopolycyclic compounds |
| Substituents | Branched unsaturated hydrocarbon - Polycyclic hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic homopolycyclic 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