4-Tert-Butylcyclohexanol
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Basic Info
| Common Name | 4-Tert-Butylcyclohexanol(F09496) |
| 2D Structure | |
| FRCD ID | F09496 |
| CAS Number | 21862-63-5 |
| PubChem CID | 7391 |
| Formula | C10H20O |
| IUPAC Name | 4-tert-butylcyclohexan-1-ol |
| InChI Key | CCOQPGVQAWPUPE-UHFFFAOYSA-N |
| InChI | InChI=1S/C10H20O/c1-10(2,3)8-4-6-9(11)7-5-8/h8-9,11H,4-7H2,1-3H3 |
| Canonical SMILES | CC(C)(C)C1CCC(CC1)O |
| Isomeric SMILES | CC(C)(C)C1CCC(CC1)O |
| Synonyms |
cis-4-tert-Butylcyclohexanol
Cyclohexanol, 4-(1,1-dimethylethyl)-
4-tert-Butylcyclohexanol
98-52-2
937-05-3
trans-4-tert-butylcyclohexanol
21862-63-5
4-(tert-Butyl)cyclohexanol
cis-4-(tert-Butyl)cyclohexanol
Padaryl
|
| 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 | Secondary alcohols |
| Direct Parent | Cyclohexanols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclohexanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring. |
Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.269 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 115 |
| Monoisotopic Mass | 156.151 |
| Exact Mass | 156.151 |
| XLogP | 3 |
| 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 |
ADMET
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9530 |
| Human Intestinal Absorption | HIA+ | 0.9923 |
| Caco-2 Permeability | Caco2+ | 0.7734 |
| P-glycoprotein Substrate | Non-substrate | 0.5341 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8773 |
| Non-inhibitor | 0.9584 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8652 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6090 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8069 |
| CYP450 2D6 Substrate | Non-substrate | 0.7901 |
| CYP450 3A4 Substrate | Substrate | 0.5741 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8774 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8094 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9514 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9322 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9696 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9785 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9274 |
| Non-inhibitor | 0.8081 | |
| AMES Toxicity | Non AMES toxic | 0.9058 |
| Carcinogens | Non-carcinogens | 0.8233 |
| Fish Toxicity | High FHMT | 0.5664 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7818 |
| Honey Bee Toxicity | High HBT | 0.7973 |
| Biodegradation | Not ready biodegradable | 0.8973 |
| Acute Oral Toxicity | III | 0.8677 |
| Carcinogenicity (Three-class) | Non-required | 0.7238 |
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.0385 | LogS |
| Caco-2 Permeability | 1.5952 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6022 | LD50, mol/kg |
| Fish Toxicity | 2.1716 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2042 | pIGC50, ug/L |