l-Menthoxyethanol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | l-Menthoxyethanol |
| CAS number | 38618-23-4 |
| JECFA number | 1853 |
| Flavouring type | substances |
| FL No. | 02.247 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10219851 |
| IUPAC Name | 2-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxyethanol |
| InChI | InChI=1S/C12H24O2/c1-9(2)11-5-4-10(3)8-12(11)14-7-6-13/h9-13H,4-8H2,1-3H3/t10-,11+,12-/m1/s1 |
| InChI Key | FVBGFZNFXUIHNC-GRYCIOLGSA-N |
| Canonical SMILES | CC1CCC(C(C1)OCCO)C(C)C |
| Molecular Formula | C12H24O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 200.322 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 156.0 |
| 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 A A A E 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 | 29.5 |
| Monoisotopic Mass | 200.178 |
| Exact Mass | 200.178 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 3 |
| 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+ | 0.8950 |
| Human Intestinal Absorption | HIA+ | 0.9920 |
| Caco-2 Permeability | Caco2+ | 0.7549 |
| P-glycoprotein Substrate | Non-substrate | 0.5459 |
| P-glycoprotein Inhibitor | Inhibitor | 0.5239 |
| Inhibitor | 0.5981 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7827 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.7363 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8232 |
| CYP450 2D6 Substrate | Non-substrate | 0.6940 |
| CYP450 3A4 Substrate | Substrate | 0.5050 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8418 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9313 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9006 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8705 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8857 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9736 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8211 |
| Non-inhibitor | 0.5863 | |
| AMES Toxicity | Non AMES toxic | 0.7580 |
| Carcinogens | Non-carcinogens | 0.7531 |
| Fish Toxicity | High FHMT | 0.6639 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9346 |
| Honey Bee Toxicity | High HBT | 0.7464 |
| Biodegradation | Not ready biodegradable | 0.8104 |
| Acute Oral Toxicity | III | 0.8917 |
| Carcinogenicity (Three-class) | Non-required | 0.7460 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.8457 | LogS |
| Caco-2 Permeability | 1.4005 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8939 | LD50, mol/kg |
| Fish Toxicity | 2.1451 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9347 | pIGC50, ug/L |
From admetSAR