(±)-1-CYCLOHEXYLETHANOL
General Information
| Chemical Names: | (±)-1-CYCLOHEXYLETHANOL |
| CAS number: | 1193-08-1 |
| JECFA number: | 2221 |
| FEMA number: | 4794 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2016 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 82 |
| Specs Code: | N |
| Report: | TRS 1000-JECFA 82/105 |
| Specification: | FAO JECFA Monographs 19/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 163263 |
| IUPAC Name | (1R,2R,4aS,8aS)-1-[(3R)-3-hydroxy-3-methylpent-4-enyl]-2,5,5,8a-tetramethyl-3,4,4a,6,7,8-hexahydro-1H-naphthalen-2-ol |
| InChI | InChI=1S/C20H36O2/c1-7-18(4,21)13-9-16-19(5)12-8-11-17(2,3)15(19)10-14-20(16,6)22/h7,15-16,21-22H,1,8-14H2,2-6H3/t15-,16+,18-,19-,20+/m0/s1 |
| InChI Key | XVULBTBTFGYVRC-HHUCQEJWSA-N |
| Canonical SMILES | CC1(CCCC2(C1CCC(C2CCC(C)(C=C)O)(C)O)C)C |
| Molecular Formula | C20H36O2 |
| Wikipedia | Sclareol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 308.506 |
| Hydrogen Bond Donor Count | 2 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 4 |
| Complexity | 429.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f B 4 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 Y A A A A A A A A A D A A A A A G g A A C A A A D 0 S A g A A C A A A A A g C A A C B C A A A A A A A g A A A I A A A A A A g A B A I A A A A A Q A A E g A A A E A G A 4 P Q P g A A A A A A A A A D A A A Y A A D A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 40.5 |
| Monoisotopic Mass | 308.272 |
| Exact Mass | 308.272 |
| XLogP3 | None |
| XLogP3-AA | 4.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 5 |
| 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+ | 0.9391 |
| Human Intestinal Absorption | HIA+ | 0.9944 |
| Caco-2 Permeability | Caco2+ | 0.8655 |
| P-glycoprotein Substrate | Substrate | 0.7235 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5738 |
| Inhibitor | 0.7660 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8267 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5506 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7880 |
| CYP450 2D6 Substrate | Non-substrate | 0.8697 |
| CYP450 3A4 Substrate | Substrate | 0.7489 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7300 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9100 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9555 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.5331 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7771 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7710 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8573 |
| Non-inhibitor | 0.7286 | |
| AMES Toxicity | Non AMES toxic | 0.7235 |
| Carcinogens | Non-carcinogens | 0.8826 |
| Fish Toxicity | High FHMT | 0.9956 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9941 |
| Honey Bee Toxicity | High HBT | 0.7985 |
| Biodegradation | Not ready biodegradable | 1.0000 |
| Acute Oral Toxicity | III | 0.8254 |
| Carcinogenicity (Three-class) | Non-required | 0.7195 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.2409 | LogS |
| Caco-2 Permeability | 1.5445 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 3.1237 | LD50, mol/kg |
| Fish Toxicity | 0.4837 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.4033 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Diterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Diterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Diterpenoid - Labdane diterpenoid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as diterpenoids. These are terpene compounds formed by four isoprene units. |
From ClassyFire