SANTALYL PHENYLACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | SANTALYL PHENYLACETATE |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 1323-75-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 73557527 |
| IUPAC Name | [2-methyl-5-(3-methyl-2-methylidene-3-bicyclo[2.2.1]heptanyl)pent-2-enyl] 2-phenylacetate |
| InChI | InChI=1S/C23H30O2/c1-17(16-25-22(24)14-19-9-5-4-6-10-19)8-7-13-23(3)18(2)20-11-12-21(23)15-20/h4-6,8-10,20-21H,2,7,11-16H2,1,3H3 |
| InChI Key | FIZFZQIBGCHOJY-UHFFFAOYSA-N |
| Canonical SMILES | CC(=CCCC1(C2CCC(C2)C1=C)C)COC(=O)CC3=CC=CC=C3 |
| Molecular Formula | C23H30O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 338.491 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 8 |
| Complexity | 526.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 M 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 Y A A A A A A A A A A B A A A A G g A A A A A A D w C g m A I y C I A A B A C I A i D S C A A C A A A g A A A I i A E A A I g I J D K A N R C C M A A k w A E I q A e I y O C P g A A A A A A A A A A A A A Q A A C A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 338.225 |
| Exact Mass | 338.225 |
| XLogP3 | None |
| XLogP3-AA | 6.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 25 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9780 |
| Human Intestinal Absorption | HIA+ | 0.9930 |
| Caco-2 Permeability | Caco2+ | 0.7322 |
| P-glycoprotein Substrate | Substrate | 0.5698 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7059 |
| Inhibitor | 0.5159 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6311 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5600 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8632 |
| CYP450 2D6 Substrate | Non-substrate | 0.8987 |
| CYP450 3A4 Substrate | Substrate | 0.6650 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6895 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8328 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8756 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.6480 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.6741 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5446 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8747 |
| Non-inhibitor | 0.6512 | |
| AMES Toxicity | Non AMES toxic | 0.8383 |
| Carcinogens | Non-carcinogens | 0.8144 |
| Fish Toxicity | High FHMT | 0.9984 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9999 |
| Honey Bee Toxicity | High HBT | 0.8013 |
| Biodegradation | Not ready biodegradable | 0.5447 |
| Acute Oral Toxicity | III | 0.8131 |
| Carcinogenicity (Three-class) | Non-required | 0.4998 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -5.0803 | LogS |
| Caco-2 Permeability | 1.3788 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9899 | LD50, mol/kg |
| Fish Toxicity | -0.8849 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 2.0993 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Sesquiterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Sesquiterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Sesquiterpenoid - Benzenoid - Monocyclic benzene moiety - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire