2-Cyclohexylethan-1-ol
General Information
| Chemical name | 2-Cyclohexylethan-1-ol |
| CAS number | 4442-79-9 |
| Flavouring type | substances |
| FL No. | 02.134 |
| 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 | 20508 |
| IUPAC Name | 2-cyclohexylethanol |
| InChI | InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2 |
| InChI Key | QJQZRLXDLORINA-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(CC1)CCO |
| Molecular Formula | C8H16O |
| Wikipedia | 2-cyclohexylethanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 128.215 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 65.0 |
| 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 Q C g g A I A A A A A A 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 A E A I A A A A A Q A A E A A A A A A G A w K A O 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 A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 128.12 |
| Exact Mass | 128.12 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 9 |
| 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+ | 0.9518 |
| Human Intestinal Absorption | HIA+ | 0.9681 |
| Caco-2 Permeability | Caco2+ | 0.6864 |
| P-glycoprotein Substrate | Non-substrate | 0.7781 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9594 |
| Non-inhibitor | 0.9271 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7702 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4700 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8066 |
| CYP450 2D6 Substrate | Non-substrate | 0.8609 |
| CYP450 3A4 Substrate | Non-substrate | 0.7844 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8468 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8841 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9497 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9290 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9326 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8770 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7320 |
| Non-inhibitor | 0.8933 | |
| AMES Toxicity | Non AMES toxic | 0.9270 |
| Carcinogens | Non-carcinogens | 0.7552 |
| Fish Toxicity | Low FHMT | 0.5636 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5115 |
| Honey Bee Toxicity | High HBT | 0.7240 |
| Biodegradation | Ready biodegradable | 0.7387 |
| Acute Oral Toxicity | III | 0.8432 |
| Carcinogenicity (Three-class) | Non-required | 0.7014 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.1756 | LogS |
| Caco-2 Permeability | 1.6122 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1035 | LD50, mol/kg |
| Fish Toxicity | 2.1817 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6080 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Primary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Hydrocarbon derivative - Primary alcohol - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as primary alcohols. These are compounds comprising the primary alcohol functional group, with the general structure RCOH (R=alkyl, aryl). |
From ClassyFire