ISOCYCLOCITRAL
Relevant Data
Flavouring Substances Approved by European Union:
General Information
| Mainterm | ISOCYCLOCITRAL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 1335-66-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 16204527 |
| IUPAC Name | 2,4,6-trimethylcyclohex-3-ene-1-carbaldehyde;3,5,6-trimethylcyclohex-3-ene-1-carbaldehyde |
| InChI | InChI=1S/2C10H16O/c1-7-4-8(2)9(3)10(5-7)6-11;1-7-4-8(2)10(6-11)9(3)5-7/h2*4,6,8-10H,5H2,1-3H3 |
| InChI Key | AEXLFXYEFLKADK-UHFFFAOYSA-N |
| Canonical SMILES | CC1CC(=CC(C1C=O)C)C.CC1C=C(CC(C1C)C=O)C |
| Molecular Formula | C20H32O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 304.474 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 2 |
| Complexity | 363.0 |
| CACTVS Substructure Key Fingerprint | A A A D c f 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 g Q A A A A A A A A A A A A A A A G g A A A A A A D Q C g g A I C A A A A A A C I A i h S g A A A A A A g A A A A 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 E 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 A A A A A A = = |
| Topological Polar Surface Area | 34.1 |
| Monoisotopic Mass | 304.24 |
| Exact Mass | 304.24 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 22 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 6 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 0 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 2 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9557 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7987 |
| P-glycoprotein Substrate | Non-substrate | 0.6270 |
| P-glycoprotein Inhibitor | Inhibitor | 0.7092 |
| Non-inhibitor | 0.7155 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8281 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5489 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8138 |
| CYP450 2D6 Substrate | Non-substrate | 0.8778 |
| CYP450 3A4 Substrate | Non-substrate | 0.5233 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7504 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7840 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8797 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6487 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9031 |
| CYP Inhibitory Promiscuity | High CYP Inhibitory Promiscuity | 0.5619 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9085 |
| Non-inhibitor | 0.8875 | |
| AMES Toxicity | Non AMES toxic | 0.8829 |
| Carcinogens | Non-carcinogens | 0.5730 |
| Fish Toxicity | High FHMT | 0.9518 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9977 |
| Honey Bee Toxicity | High HBT | 0.7701 |
| Biodegradation | Not ready biodegradable | 0.5821 |
| Acute Oral Toxicity | III | 0.7472 |
| Carcinogenicity (Three-class) | Non-required | 0.5554 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.4115 | LogS |
| Caco-2 Permeability | 2.0123 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8384 | LD50, mol/kg |
| Fish Toxicity | -0.0154 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9060 | pIGC50, ug/L |
From admetSAR