CYCLOHEPTADECA-9-EN-1-ONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | CYCLOHEPTADECA-9-EN-1-ONE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 542-46-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5315941 |
| IUPAC Name | (9Z)-cycloheptadec-9-en-1-one |
| InChI | InChI=1S/C17H30O/c18-17-15-13-11-9-7-5-3-1-2-4-6-8-10-12-14-16-17/h1-2H,3-16H2/b2-1- |
| InChI Key | ZKVZSBSZTMPBQR-UPHRSURJSA-N |
| Canonical SMILES | C1CCCC=CCCCCCCCC(=O)CCC1 |
| Molecular Formula | C17H30O |
| Wikipedia | civetone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 250.426 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 208.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B 4 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 A A A A A A A A G g A A A A A A C A S A g A A A A A A A A A C I A K B S A A A A A A A g A A A I C A E A A A g A A B I A A Q A A A A A A g A A I A A M I i I C 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 | 17.1 |
| Monoisotopic Mass | 250.23 |
| Exact Mass | 250.23 |
| XLogP3 | None |
| XLogP3-AA | 6.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 18 |
| 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
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9692 |
| Human Intestinal Absorption | HIA+ | 0.9941 |
| Caco-2 Permeability | Caco2+ | 0.8108 |
| P-glycoprotein Substrate | Non-substrate | 0.7759 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8802 |
| Non-inhibitor | 0.9582 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8110 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4821 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8395 |
| CYP450 2D6 Substrate | Non-substrate | 0.8797 |
| CYP450 3A4 Substrate | Non-substrate | 0.6809 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8439 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8779 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9685 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9694 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9199 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.6955 |
| Non-inhibitor | 0.9561 | |
| AMES Toxicity | Non AMES toxic | 0.8689 |
| Carcinogens | Non-carcinogens | 0.8164 |
| Fish Toxicity | Low FHMT | 0.5429 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.7459 |
| Honey Bee Toxicity | High HBT | 0.8258 |
| Biodegradation | Ready biodegradable | 0.6368 |
| Acute Oral Toxicity | II | 0.5437 |
| Carcinogenicity (Three-class) | Non-required | 0.6687 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.8510 | LogS |
| Caco-2 Permeability | 1.6551 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2624 | LD50, mol/kg |
| Fish Toxicity | 1.9365 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.2315 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Ketones |
| Direct Parent | Cyclic ketones |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclic ketone - Organic oxide - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclic ketones. These are organic compounds containing a ketone that is conjugated to a cyclic moiety. |
From ClassyFire