BETA-TERPINEOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | BETA-TERPINEOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 138-87-4 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8748 |
| IUPAC Name | 1-methyl-4-prop-1-en-2-ylcyclohexan-1-ol |
| InChI | InChI=1S/C10H18O/c1-8(2)9-4-6-10(3,11)7-5-9/h9,11H,1,4-7H2,2-3H3 |
| InChI Key | RUJPNZNXGCHGID-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1CCC(CC1)(C)O |
| Molecular Formula | C10H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 152.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 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 U S A g A A C A A A A A g C A A g B C A A A A A A A g A A A A A A A A A A g A A A I A A Q A A Q A A E g A A A A A G A w M A O A A A A A A A A A A D A A A A A A A A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9374 |
| Human Intestinal Absorption | HIA+ | 0.9906 |
| Caco-2 Permeability | Caco2+ | 0.8045 |
| P-glycoprotein Substrate | Substrate | 0.5662 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6966 |
| Non-inhibitor | 0.9787 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8222 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4973 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8695 |
| CYP450 2D6 Substrate | Non-substrate | 0.8773 |
| CYP450 3A4 Substrate | Substrate | 0.5589 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8496 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8568 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9417 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8552 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8204 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9435 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8354 |
| Non-inhibitor | 0.8508 | |
| AMES Toxicity | Non AMES toxic | 0.9463 |
| Carcinogens | Non-carcinogens | 0.8664 |
| Fish Toxicity | High FHMT | 0.8839 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.8314 |
| Honey Bee Toxicity | High HBT | 0.8243 |
| Biodegradation | Not ready biodegradable | 0.5874 |
| Acute Oral Toxicity | III | 0.8489 |
| Carcinogenicity (Three-class) | Non-required | 0.5781 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2635 | LogS |
| Caco-2 Permeability | 1.7012 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0002 | LD50, mol/kg |
| Fish Toxicity | 1.0339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.0602 | 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 - Cyclohexanol - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - 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