D-FENCHONE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | D-FENCHONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 4695-62-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 1201521 |
| IUPAC Name | (1R,4S)-2,2,4-trimethylbicyclo[2.2.1]heptan-3-one |
| InChI | InChI=1S/C10H16O/c1-9(2)7-4-5-10(3,6-7)8(9)11/h7H,4-6H2,1-3H3/t7-,10+/m1/s1 |
| InChI Key | LHXDLQBQYFFVNW-XCBNKYQSSA-N |
| Canonical SMILES | CC1(C2CCC(C2)(C1=O)C)C |
| Molecular Formula | C10H16O |
| Wikipedia | (+)-fenchone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 217.0 |
| 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 Y M 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 w 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 P g A A A A A A A A A C A A A Q A A C A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 2 |
| 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+ | 0.9849 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.7992 |
| P-glycoprotein Substrate | Non-substrate | 0.5616 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6697 |
| Non-inhibitor | 0.8875 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8259 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4838 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8010 |
| CYP450 2D6 Substrate | Non-substrate | 0.8214 |
| CYP450 3A4 Substrate | Substrate | 0.6464 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8062 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8596 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9565 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9273 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9351 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9511 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9465 |
| Non-inhibitor | 0.8319 | |
| AMES Toxicity | Non AMES toxic | 0.9406 |
| Carcinogens | Non-carcinogens | 0.8271 |
| Fish Toxicity | High FHMT | 0.7765 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.6773 |
| Honey Bee Toxicity | High HBT | 0.8078 |
| Biodegradation | Not ready biodegradable | 0.6648 |
| Acute Oral Toxicity | IV | 0.6235 |
| Carcinogenicity (Three-class) | Non-required | 0.5905 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.9124 | LogS |
| Caco-2 Permeability | 1.8945 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.4243 | LD50, mol/kg |
| Fish Toxicity | 1.4630 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.1864 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Fenchane monoterpenoid - Bicyclic monoterpenoid - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire