2-SEC-BUTYLCYCLOHEXANONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-SEC-BUTYLCYCLOHEXANONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 14765-30-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61771 |
| IUPAC Name | 2-butan-2-ylcyclohexan-1-one |
| InChI | InChI=1S/C10H18O/c1-3-8(2)9-6-4-5-7-10(9)11/h8-9H,3-7H2,1-2H3 |
| InChI Key | RQXTZKGDMNIWJF-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)C1CCCCC1=O |
| Molecular Formula | C10H18O |
| Wikipedia | 2-sec-butyl cyclohexanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 140.0 |
| 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 A A A A D Q S A g A A C A A A A A A A I A I A Q A A A A A A A A A A A A A A E A A A A A A B I A A A A A A A A A A A A A A A E I i M C O 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 A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.8 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9809 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8839 |
| P-glycoprotein Substrate | Non-substrate | 0.6289 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.7373 |
| Non-inhibitor | 0.8876 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8034 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6631 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8407 |
| CYP450 2D6 Substrate | Non-substrate | 0.8047 |
| CYP450 3A4 Substrate | Non-substrate | 0.5490 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6143 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9156 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9014 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9434 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9588 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8971 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6948 |
| Non-inhibitor | 0.7407 | |
| AMES Toxicity | Non AMES toxic | 0.9093 |
| Carcinogens | Non-carcinogens | 0.7832 |
| Fish Toxicity | High FHMT | 0.8705 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7711 |
| Honey Bee Toxicity | High HBT | 0.7323 |
| Biodegradation | Not ready biodegradable | 0.6749 |
| Acute Oral Toxicity | III | 0.9365 |
| Carcinogenicity (Three-class) | Non-required | 0.7241 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6033 | LogS |
| Caco-2 Permeability | 1.7242 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7765 | LD50, mol/kg |
| Fish Toxicity | 0.9174 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3274 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire