CINNAMYL ALCOHOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CINNAMYL ALCOHOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 104-54-1 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5315892 |
| IUPAC Name | (E)-3-phenylprop-2-en-1-ol |
| InChI | InChI=1S/C9H10O/c10-8-4-7-9-5-2-1-3-6-9/h1-7,10H,8H2/b7-4+ |
| InChI Key | OOCCDEMITAIZTP-QPJJXVBHSA-N |
| Canonical SMILES | C1=CC=C(C=C1)C=CCO |
| Molecular Formula | C9H10O |
| Wikipedia | 3-phenyl-2-propen-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 134.178 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 101.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 w 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 M A A g g A A I m A c A g A 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 | 134.073 |
| Exact Mass | 134.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 10 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9696 |
| Human Intestinal Absorption | HIA+ | 0.9955 |
| Caco-2 Permeability | Caco2+ | 0.8783 |
| P-glycoprotein Substrate | Non-substrate | 0.8154 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9698 |
| Non-inhibitor | 0.9430 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8294 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3794 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7758 |
| CYP450 2D6 Substrate | Non-substrate | 0.9224 |
| CYP450 3A4 Substrate | Non-substrate | 0.8248 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5985 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9043 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9536 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6838 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9348 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7248 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8730 |
| Non-inhibitor | 0.9685 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.5332 |
| Fish Toxicity | High FHMT | 0.7634 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9534 |
| Honey Bee Toxicity | High HBT | 0.7735 |
| Biodegradation | Ready biodegradable | 0.7540 |
| Acute Oral Toxicity | III | 0.8179 |
| Carcinogenicity (Three-class) | Non-required | 0.7208 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0683 | LogS |
| Caco-2 Permeability | 1.9002 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8580 | LD50, mol/kg |
| Fish Toxicity | 0.7599 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.2052 | 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 - Styrene - 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