2-METHYL-1,3-CYCLOHEXADIENE
General Information
| Mainterm | 2-METHYL-1,3-CYCLOHEXADIENE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1489-57-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73885 |
| IUPAC Name | 2-methylcyclohexa-1,3-diene |
| InChI | InChI=1S/C7H10/c1-7-5-3-2-4-6-7/h3,5-6H,2,4H2,1H3 |
| InChI Key | XMWINMVFKPHMJB-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CCCC=C1 |
| Molecular Formula | C7H10 |
| Wikipedia | 2-methyl-1,3-cyclohexadiene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 94.157 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 107.0 |
| 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 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 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 C A A A A A g I A A A A A Q A A A A A A g A A I g 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 | 94.078 |
| Exact Mass | 94.078 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 7 |
| 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+ | 0.9311 |
| Human Intestinal Absorption | HIA+ | 0.9926 |
| Caco-2 Permeability | Caco2+ | 0.7925 |
| P-glycoprotein Substrate | Non-substrate | 0.6672 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8681 |
| Non-inhibitor | 0.9637 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7512 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6640 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8091 |
| CYP450 2D6 Substrate | Non-substrate | 0.8451 |
| CYP450 3A4 Substrate | Non-substrate | 0.6524 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7540 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9544 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9319 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9180 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9663 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6443 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8199 |
| Non-inhibitor | 0.9336 | |
| AMES Toxicity | Non AMES toxic | 0.9253 |
| Carcinogens | Non-carcinogens | 0.6927 |
| Fish Toxicity | High FHMT | 0.6027 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7236 |
| Honey Bee Toxicity | High HBT | 0.8132 |
| Biodegradation | Ready biodegradable | 0.7855 |
| Acute Oral Toxicity | III | 0.8419 |
| Carcinogenicity (Three-class) | Warning | 0.4486 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4491 | LogS |
| Caco-2 Permeability | 1.9134 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5027 | LD50, mol/kg |
| Fish Toxicity | 1.0135 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1396 | 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 homomonocyclic compounds |
| Substituents | Branched unsaturated hydrocarbon - Cyclic olefin - Unsaturated aliphatic hydrocarbon - Olefin - Aliphatic homomonocyclic 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