sec-Hept-4(cis)-enyl acetate
General Information
| Chemical name | sec-Hept-4(cis)-enyl acetate |
| CAS number | 94088-33-2 |
| Flavouring type | substances |
| FL No. | 09.386 |
| 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 | 5352816 |
| IUPAC Name | [(Z)-hept-4-en-2-yl] acetate |
| InChI | InChI=1S/C9H16O2/c1-4-5-6-7-8(2)11-9(3)10/h5-6,8H,4,7H2,1-3H3/b6-5- |
| InChI Key | QJMRCUOWTUQXIQ-WAYWQWQTSA-N |
| Canonical SMILES | CCC=CCC(C)OC(=O)C |
| Molecular Formula | C9H16O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 156.225 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 5 |
| Complexity | 139.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 C B S g g A I C C A A A B A C I A C D S C A A A A A A g A A A I C A A A A A g A A A A A A Q A C A A A A w A A I A A 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 A A A A A A A A A = = |
| Topological Polar Surface Area | 26.3 |
| Monoisotopic Mass | 156.115 |
| Exact Mass | 156.115 |
| XLogP3 | None |
| XLogP3-AA | 2.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9862 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7460 |
| P-glycoprotein Substrate | Non-substrate | 0.7383 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6450 |
| Non-inhibitor | 0.7164 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9455 |
| Distribution | ||
| Subcellular localization | Plasma membrane | 0.5023 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8496 |
| CYP450 2D6 Substrate | Non-substrate | 0.9039 |
| CYP450 3A4 Substrate | Non-substrate | 0.6118 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6779 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9061 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9407 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8908 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9240 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6874 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9306 |
| Non-inhibitor | 0.8674 | |
| AMES Toxicity | Non AMES toxic | 0.7582 |
| Carcinogens | Carcinogens | 0.7860 |
| Fish Toxicity | High FHMT | 0.7676 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8611 |
| Honey Bee Toxicity | High HBT | 0.8650 |
| Biodegradation | Ready biodegradable | 0.7502 |
| Acute Oral Toxicity | III | 0.9052 |
| Carcinogenicity (Three-class) | Non-required | 0.4741 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.1196 | LogS |
| Caco-2 Permeability | 1.1659 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9262 | LD50, mol/kg |
| Fish Toxicity | 1.8223 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.0738 | pIGC50, ug/L |
From admetSAR