2-METHYL-3-(P-ISOPROPYLPHENYL) PROPIONALDEHYDE
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 2-METHYL-3-(P-ISOPROPYLPHENYL) PROPIONALDEHYDE |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 103-95-7 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 517827 |
| IUPAC Name | 2-methyl-3-(4-propan-2-ylphenyl)propanal |
| InChI | InChI=1S/C13H18O/c1-10(2)13-6-4-12(5-7-13)8-11(3)9-14/h4-7,9-11H,8H2,1-3H3 |
| InChI Key | ZFNVDHOSLNRHNN-UHFFFAOYSA-N |
| Canonical SMILES | CC(C)C1=CC=C(C=C1)CC(C)C=O |
| Molecular Formula | C13H18O |
| Wikipedia | cyclamen aldehyde |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 190.286 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 166.0 |
| 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 A A A A A A w A A A A A A A A A A A B A A A A G g A A A A A A D Q C g m A I y A I A A A A C I A i h S g A A C A A A g A A A I i A E A A I g I I D K A E R C A I A A g g A A I i A c I i M C O w A A A A A A A A A C 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 | 190.136 |
| Exact Mass | 190.136 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9829 |
| Human Intestinal Absorption | HIA+ | 0.9973 |
| Caco-2 Permeability | Caco2+ | 0.9058 |
| P-glycoprotein Substrate | Non-substrate | 0.7176 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9262 |
| Non-inhibitor | 0.9019 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9004 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5887 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7850 |
| CYP450 2D6 Substrate | Non-substrate | 0.8542 |
| CYP450 3A4 Substrate | Non-substrate | 0.6775 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6593 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9443 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9127 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9602 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9584 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8276 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9404 |
| Non-inhibitor | 0.9444 | |
| AMES Toxicity | Non AMES toxic | 0.9831 |
| Carcinogens | Carcinogens | 0.5573 |
| Fish Toxicity | High FHMT | 0.9524 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9986 |
| Honey Bee Toxicity | High HBT | 0.7398 |
| Biodegradation | Not ready biodegradable | 0.6440 |
| Acute Oral Toxicity | III | 0.9184 |
| Carcinogenicity (Three-class) | Non-required | 0.6308 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6929 | LogS |
| Caco-2 Permeability | 2.0639 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7294 | LD50, mol/kg |
| Fish Toxicity | -0.1204 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9094 | 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 | Aromatic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aromatic homomonocyclic compounds |
| Substituents | Monocyclic monoterpenoid - Aromatic monoterpenoid - P-cymene - Phenylpropane - Cumene - Benzenoid - Monocyclic benzene moiety - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Carbonyl group - Aldehyde - Aromatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring. |
From ClassyFire