ALPHA-AMYLCINNAMYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ALPHA-AMYLCINNAMYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 101-85-9 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 7584 |
| IUPAC Name | 2-benzylideneheptan-1-ol |
| InChI | InChI=1S/C14H20O/c1-2-3-5-10-14(12-15)11-13-8-6-4-7-9-13/h4,6-9,11,15H,2-3,5,10,12H2,1H3 |
| InChI Key | LIPHCKNQPJXUQF-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCC(=CC1=CC=CC=C1)CO |
| Molecular Formula | C14H20O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 204.313 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 6 |
| Complexity | 178.0 |
| 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 B A A A A G g A A C A A A D A C g m A I y A I A A A g C A A i B C A A A C A A A g A A A I i A A A A I g I N C K A E R C A c A A k g A A I m A e A w C A O 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 A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 204.151 |
| Exact Mass | 204.151 |
| XLogP3 | None |
| XLogP3-AA | 4.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9096 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7460 |
| P-glycoprotein Substrate | Substrate | 0.5403 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9051 |
| Non-inhibitor | 0.8167 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7318 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5249 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7946 |
| CYP450 2D6 Substrate | Non-substrate | 0.8272 |
| CYP450 3A4 Substrate | Non-substrate | 0.6484 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6064 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7987 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8074 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7595 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6144 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5661 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6582 |
| Non-inhibitor | 0.7287 | |
| AMES Toxicity | Non AMES toxic | 0.8855 |
| Carcinogens | Non-carcinogens | 0.7830 |
| Fish Toxicity | High FHMT | 0.9681 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9998 |
| Honey Bee Toxicity | High HBT | 0.7431 |
| Biodegradation | Ready biodegradable | 0.9331 |
| Acute Oral Toxicity | III | 0.8592 |
| Carcinogenicity (Three-class) | Non-required | 0.6126 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6902 | LogS |
| Caco-2 Permeability | 1.6092 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6764 | LD50, mol/kg |
| Fish Toxicity | 0.5000 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0684 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Phenylpropanoids and polyketides |
| Class | Cinnamyl alcohols |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Cinnamyl alcohols |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Cinnamyl alcohol - Fatty alcohol - Fatty acyl - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cinnamyl alcohols. These are aromatic alcohols containing a 3-phenylprop-2-en-1-ol moiety. |
From ClassyFire