CIS-5-ISOPROPENYL-CIS-2-METHYLCYCLOPENTAN-1-CARBOXALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | CIS-5-ISOPROPENYL-CIS-2-METHYLCYCLOPENTAN-1-CARBOXALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 55253-28-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 62095 |
| IUPAC Name | (1R,2R,5S)-2-methyl-5-prop-1-en-2-ylcyclopentane-1-carbaldehyde |
| InChI | InChI=1S/C10H16O/c1-7(2)9-5-4-8(3)10(9)6-11/h6,8-10H,1,4-5H2,2-3H3/t8-,9-,10-/m1/s1 |
| InChI Key | JCDLXWAYWSJVTP-OPRDCNLKSA-N |
| Canonical SMILES | CC1CCC(C1C=O)C(=C)C |
| Molecular Formula | C10H16O |
| Wikipedia | cis-5-isopropenyl-cis-2-methylcyclopentane-1-carboxaldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 172.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w I 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 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 g h S g A A A A A A g A A A A A A E A A A g A A B I A A Q A A A A A A g A A A A A E I i M C O g A A A A A A A A A A A A A A A A A A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 3 |
| Undefined Atom Stereocenter Count | 0 |
| 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+ | 0.9794 |
| Human Intestinal Absorption | HIA+ | 0.9924 |
| Caco-2 Permeability | Caco2+ | 0.7707 |
| P-glycoprotein Substrate | Non-substrate | 0.6768 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6157 |
| Non-inhibitor | 0.9456 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8151 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5432 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8728 |
| CYP450 2D6 Substrate | Non-substrate | 0.8595 |
| CYP450 3A4 Substrate | Non-substrate | 0.5558 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6780 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9283 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9382 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8532 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9760 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8015 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8885 |
| Non-inhibitor | 0.9345 | |
| AMES Toxicity | Non AMES toxic | 0.8417 |
| Carcinogens | Non-carcinogens | 0.6551 |
| Fish Toxicity | High FHMT | 0.9415 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8162 |
| Honey Bee Toxicity | High HBT | 0.7907 |
| Biodegradation | Ready biodegradable | 0.8666 |
| Acute Oral Toxicity | III | 0.8334 |
| Carcinogenicity (Three-class) | Non-required | 0.5558 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.7630 | LogS |
| Caco-2 Permeability | 1.8418 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.5407 | LD50, mol/kg |
| Fish Toxicity | 0.4379 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.3377 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Prenol lipids |
| Subclass | Monoterpenoids |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Monocyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as monocyclic monoterpenoids. These are monoterpenoids containing 1 ring in the isoprene chain. |
From ClassyFire