5- AND 6-DECENOIC ACID
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 5- AND 6-DECENOIC ACID |
| FEMA Number | 3742 |
| CAS Reg.No.(or other ID) | 72881-27-7 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62367 |
| IUPAC Name | 4-methyl-1-propan-2-ylbicyclo[3.1.0]hexan-4-ol |
| InChI | InChI=1S/C10H18O/c1-7(2)10-5-4-9(3,11)8(10)6-10/h7-8,11H,4-6H2,1-3H3 |
| InChI Key | KXSDPILWMGFJMM-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C12CCC(C1C2)(C)O |
| Molecular Formula | C10H18O |
| Wikipedia | cis-(+/-)-4-thujanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 1 |
| Complexity | 187.0 |
| 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 G A A A A Y 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 0 S A g A A C 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 A A I A A A A A Q A A E A A A A A A G A w N A P g A A A A A A A A A D A A A A A A A A A A Y A A D A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9795 |
| Human Intestinal Absorption | HIA+ | 0.9932 |
| Caco-2 Permeability | Caco2+ | 0.7570 |
| P-glycoprotein Substrate | Substrate | 0.5308 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8650 |
| Non-inhibitor | 0.9687 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8651 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5644 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7746 |
| CYP450 2D6 Substrate | Non-substrate | 0.8432 |
| CYP450 3A4 Substrate | Substrate | 0.6600 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6577 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6637 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9584 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8063 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9416 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9598 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9579 |
| Non-inhibitor | 0.8201 | |
| AMES Toxicity | Non AMES toxic | 0.8807 |
| Carcinogens | Non-carcinogens | 0.8475 |
| Fish Toxicity | High FHMT | 0.7347 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8376 |
| Honey Bee Toxicity | High HBT | 0.8048 |
| Biodegradation | Not ready biodegradable | 0.7392 |
| Acute Oral Toxicity | III | 0.8141 |
| Carcinogenicity (Three-class) | Non-required | 0.6594 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.4608 | LogS |
| Caco-2 Permeability | 1.6084 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7152 | LD50, mol/kg |
| Fish Toxicity | 1.8320 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.5829 | 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 | Bicyclic monoterpenoid - Thujane monoterpenoid - Tertiary alcohol - Cyclic alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - 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