VETIVERYL ACETATE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VETIVERYL ACETATE |
| FEMA Number | 4218 |
| CAS Reg.No.(or other ID) | 117-98-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 8347 |
| IUPAC Name | (4,8-dimethyl-2-propan-2-ylidene-3,3a,4,5,6,8a-hexahydro-1H-azulen-6-yl) acetate |
| InChI | InChI=1S/C17H26O2/c1-10(2)14-8-16-11(3)6-15(19-13(5)18)7-12(4)17(16)9-14/h6,12,15-17H,7-9H2,1-5H3 |
| InChI Key | UAVFEMBKDRODDE-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(C=C(C2C1CC(=C(C)C)C2)C)OC(=O)C |
| Molecular Formula | C17H26O2 |
| Wikipedia | vetiveryl acetate |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 262.393 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 427.0 |
| 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 A A A A A A A A A A B A A A A A C A A A A A G g A A A A A A D R S g g A I C C A A A B A C I A i D S C A A A A A A g A A A A C A A A A A g A B A I A I Q A C E A A E g A A I I A O A w P A O g A A A A A A A A A A A A A A A A A A A A A A A C A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 262.193 |
| Exact Mass | 262.193 |
| XLogP3 | None |
| XLogP3-AA | 3.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 4 |
| 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+ | 0.9215 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.6512 |
| P-glycoprotein Substrate | Non-substrate | 0.5416 |
| P-glycoprotein Inhibitor | Inhibitor | 0.6907 |
| Non-inhibitor | 0.8551 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8676 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5467 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8663 |
| CYP450 2D6 Substrate | Non-substrate | 0.8538 |
| CYP450 3A4 Substrate | Substrate | 0.6531 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7755 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8395 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9380 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6647 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8542 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8942 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9559 |
| Non-inhibitor | 0.8324 | |
| AMES Toxicity | Non AMES toxic | 0.6019 |
| Carcinogens | Non-carcinogens | 0.8108 |
| Fish Toxicity | High FHMT | 0.9803 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8989 |
| Honey Bee Toxicity | High HBT | 0.9259 |
| Biodegradation | Ready biodegradable | 0.5291 |
| Acute Oral Toxicity | III | 0.6645 |
| Carcinogenicity (Three-class) | Non-required | 0.5475 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.9731 | LogS |
| Caco-2 Permeability | 1.2357 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9366 | LD50, mol/kg |
| Fish Toxicity | 0.6339 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7033 | 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 | Aliphatic homopolycyclic compounds |
| Substituents | Sesquiterpenoid - Carboxylic acid ester - Monocarboxylic acid or derivatives - Carboxylic acid derivative - 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 sesquiterpenoids. These are terpenes with three consecutive isoprene units. |
From ClassyFire