3-L-MENTHOXYPROPANE-1,2-DIOL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 3-L-MENTHOXYPROPANE-1,2-DIOL |
| FEMA Number | 3784 |
| CAS Reg.No.(or other ID) | 207792-35-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6850757 |
| IUPAC Name | 3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxypropane-1,2-diol |
| InChI | InChI=1S/C13H26O3/c1-9(2)12-5-4-10(3)6-13(12)16-8-11(15)7-14/h9-15H,4-8H2,1-3H3/t10-,11?,12+,13-/m1/s1 |
| InChI Key | MDVYIGJINBYKOM-IBSWDFHHSA-N |
| Canonical SMILES | CC1CCC(C(C1)OCC(CO)O)C(C)C |
| Molecular Formula | C13H26O3 |
| Wikipedia | 3-((L-menthyl)oxy)propane-1,2-diol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 230.348 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 3 |
| Rotatable Bond Count | 5 |
| Complexity | 194.0 |
| 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 C A A A D R S g g A I C A A A A 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 B E A I A A A A C Q A A F A A A D A A G A w P A O g A A A A A A A A A C A A A I A A B A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 49.7 |
| Monoisotopic Mass | 230.188 |
| Exact Mass | 230.188 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 16 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 1 |
| 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- | 0.5571 |
| Human Intestinal Absorption | HIA+ | 0.9846 |
| Caco-2 Permeability | Caco2+ | 0.5428 |
| P-glycoprotein Substrate | Substrate | 0.6263 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6455 |
| Non-inhibitor | 0.6079 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8539 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.8737 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8749 |
| CYP450 2D6 Substrate | Non-substrate | 0.7011 |
| CYP450 3A4 Substrate | Non-substrate | 0.5480 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7395 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8825 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9328 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8689 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8407 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9845 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8997 |
| Non-inhibitor | 0.6326 | |
| AMES Toxicity | Non AMES toxic | 0.7357 |
| Carcinogens | Non-carcinogens | 0.8580 |
| Fish Toxicity | High FHMT | 0.8891 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9913 |
| Honey Bee Toxicity | High HBT | 0.7153 |
| Biodegradation | Not ready biodegradable | 0.8624 |
| Acute Oral Toxicity | III | 0.7006 |
| Carcinogenicity (Three-class) | Non-required | 0.6935 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6616 | LogS |
| Caco-2 Permeability | 0.7621 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8051 | LD50, mol/kg |
| Fish Toxicity | 2.3677 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9896 | 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 - Glycerolipid - Glycerol ether - Secondary alcohol - 1,2-diol - Ether - Dialkyl ether - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - 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