CIS- AND TRANS-P-1(7),8-MENTHADIEN-2-YL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CIS- AND TRANS-P-1(7),8-MENTHADIEN-2-YL ACETATE |
| FEMA Number | 3848 |
| CAS Reg.No.(or other ID) | 71660-03-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 524461 |
| IUPAC Name | (2-methylidene-5-prop-1-en-2-ylcyclohexyl) acetate |
| InChI | InChI=1S/C12H18O2/c1-8(2)11-6-5-9(3)12(7-11)14-10(4)13/h11-12H,1,3,5-7H2,2,4H3 |
| InChI Key | CCLNPVCMIJDJLR-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1CCC(=C)C(C1)OC(=O)C |
| Molecular Formula | C12H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 194.274 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 3 |
| Complexity | 266.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M 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 w A A A A A A A A A A A A A A A A G g A A A A A A D R S g g A I C C A A A B A C I A g D S C A A A A A A g A A A A A A A A A A g A B A I A I Q A C A A A E g A A A I A G A w L A O A A A A A A A A A A A A A A I A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 194.131 |
| Exact Mass | 194.131 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| 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+ | 0.8453 |
| Human Intestinal Absorption | HIA+ | 0.9900 |
| Caco-2 Permeability | Caco2+ | 0.7906 |
| P-glycoprotein Substrate | Non-substrate | 0.6229 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5213 |
| Non-inhibitor | 0.9431 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7484 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7954 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8772 |
| CYP450 2D6 Substrate | Non-substrate | 0.8778 |
| CYP450 3A4 Substrate | Substrate | 0.5787 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8253 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9699 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9250 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7447 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8150 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8478 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7105 |
| Non-inhibitor | 0.8813 | |
| AMES Toxicity | Non AMES toxic | 0.9433 |
| Carcinogens | Non-carcinogens | 0.8614 |
| Fish Toxicity | High FHMT | 0.9570 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5000 |
| Honey Bee Toxicity | High HBT | 0.8709 |
| Biodegradation | Ready biodegradable | 0.8204 |
| Acute Oral Toxicity | III | 0.7724 |
| Carcinogenicity (Three-class) | Non-required | 0.6366 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1268 | LogS |
| Caco-2 Permeability | 1.4287 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3154 | LD50, mol/kg |
| Fish Toxicity | 0.3515 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4003 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire