(3S,6Z)-Nerolidyl acetate
General Information
| Chemical name | (3S,6Z)-Nerolidyl acetate |
| CAS number | 56001-43-5 |
| COE number | 10862 |
| Flavouring type | substances |
| FL No. | 09.671 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified | |
| Reference body | EFSA |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 25021983 |
| IUPAC Name | [(3S,6E)-3,7,11-trimethyldodeca-1,6,10-trien-3-yl] acetate |
| InChI | InChI=1S/C17H28O2/c1-7-17(6,19-16(5)18)13-9-12-15(4)11-8-10-14(2)3/h7,10,12H,1,8-9,11,13H2,2-6H3/b15-12+/t17-/m1/s1 |
| InChI Key | PRNJXUQTUSFYLV-OKACTXMXSA-N |
| Canonical SMILES | CC(=CCCC(=CCCC(C)(C=C)OC(=O)C)C)C |
| Molecular Formula | C17H28O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 264.409 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 9 |
| Complexity | 360.0 |
| 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 A A A A A A A A A A A A A A A A A A A A A A A G g A A A A A A D E S A g A A C C A A A B A C I A i D S C A A A A A A g A A A I C A A A A A g A B A I A I Q A C A A A E g A A I I A I A A A A M 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 | 26.3 |
| Monoisotopic Mass | 264.209 |
| Exact Mass | 264.209 |
| XLogP3 | None |
| XLogP3-AA | 5.2 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 19 |
| Defined Atom Stereocenter Count | 1 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9600 |
| Human Intestinal Absorption | HIA+ | 0.9789 |
| Caco-2 Permeability | Caco2+ | 0.6936 |
| P-glycoprotein Substrate | Non-substrate | 0.5398 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5119 |
| Inhibitor | 0.6522 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8617 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5893 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8862 |
| CYP450 2D6 Substrate | Non-substrate | 0.8974 |
| CYP450 3A4 Substrate | Substrate | 0.6120 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6402 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8119 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9431 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6866 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8538 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8037 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8948 |
| Non-inhibitor | 0.8781 | |
| AMES Toxicity | Non AMES toxic | 0.9373 |
| Carcinogens | Carcinogens | 0.5611 |
| Fish Toxicity | High FHMT | 0.9742 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9883 |
| Honey Bee Toxicity | High HBT | 0.8762 |
| Biodegradation | Ready biodegradable | 0.7251 |
| Acute Oral Toxicity | III | 0.8527 |
| Carcinogenicity (Three-class) | Non-required | 0.5133 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -4.4923 | LogS |
| Caco-2 Permeability | 1.1671 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6920 | LD50, mol/kg |
| Fish Toxicity | 0.4120 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.1813 | pIGC50, ug/L |
From admetSAR