2-Cyclohexylethanol
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Basic Info
Common Name | 2-Cyclohexylethanol(F06359) |
2D Structure | |
FRCD ID | F06359 |
CAS Number | 4442-79-9 |
PubChem CID | 20508 |
Formula | C8H16O |
IUPAC Name | 2-cyclohexylethanol |
InChI Key | QJQZRLXDLORINA-UHFFFAOYSA-N |
InChI | InChI=1S/C8H16O/c9-7-6-8-4-2-1-3-5-8/h8-9H,1-7H2 |
Canonical SMILES | C1CCC(CC1)CCO |
Isomeric SMILES | C1CCC(CC1)CCO |
Wikipedia | 2-Cyclohexylethanol |
Synonyms | Hexahydrophenylethyl alcohol 2-Cyclohexylethanol 4442-79-9 CYCLOHEXANEETHANOL Cyclohexylethanol Cyclohexylethyl alcohol 2-Cyclohexylethan-1-Ol Ethanol, 2-cyclohexyl- UNII-653AOK9PUO (2-Hydroxyethyl)cyclohexane |
Classifies | Food Additive |
Update Date | Nov 13, 2018 17:07 |
Chemical Taxonomy
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). |
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 |
Monoisotopic Mass | 128.12 |
Exact Mass | 128.12 |
XLogP | 2.6 |
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 |
ADMET
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 |
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 |