2-TRANS-4-TRANS-7-CIS-DECATRIENAL
General Information
| Mainterm | 2-TRANS-4-TRANS-7-CIS-DECATRIENAL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 66642-86-2 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6442642 |
| IUPAC Name | (2E,4E,7Z)-deca-2,4,7-trienal |
| InChI | InChI=1S/C10H14O/c1-2-3-4-5-6-7-8-9-10-11/h3-4,6-10H,2,5H2,1H3/b4-3-,7-6+,9-8+ |
| InChI Key | KEXCNWISTVJVBV-YPVUHSJLSA-N |
| Canonical SMILES | CCC=CCC=CC=CC=O |
| Molecular Formula | C10H14O |
| Wikipedia | (2E,4E,7Z)-2,4,7-decatrienal |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 150.221 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 164.0 |
| CACTVS Substructure Key Fingerprint | A A A D c c 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 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 C g g A I C A A A A A A C I A C h S g A A A A A A g A A A I C A A A A E g I A A A A A Q A A A A A A A A A I g Y 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 | 17.1 |
| Monoisotopic Mass | 150.104 |
| Exact Mass | 150.104 |
| XLogP3 | None |
| XLogP3-AA | 2.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 3 |
| 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+ | 0.9839 |
| Human Intestinal Absorption | HIA+ | 0.9974 |
| Caco-2 Permeability | Caco2+ | 0.7856 |
| P-glycoprotein Substrate | Non-substrate | 0.7143 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8959 |
| Non-inhibitor | 0.8882 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9286 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.3475 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7940 |
| CYP450 2D6 Substrate | Non-substrate | 0.9154 |
| CYP450 3A4 Substrate | Non-substrate | 0.7748 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.5932 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9042 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9657 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9394 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9838 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7246 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8960 |
| Non-inhibitor | 0.9426 | |
| AMES Toxicity | Non AMES toxic | 0.7216 |
| Carcinogens | Carcinogens | 0.7335 |
| Fish Toxicity | High FHMT | 0.8440 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9970 |
| Honey Bee Toxicity | High HBT | 0.8003 |
| Biodegradation | Not ready biodegradable | 0.6220 |
| Acute Oral Toxicity | III | 0.8453 |
| Carcinogenicity (Three-class) | Non-required | 0.5048 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.9249 | LogS |
| Caco-2 Permeability | 1.4062 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7651 | LD50, mol/kg |
| Fish Toxicity | 0.8179 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9715 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Carbonyl compounds |
| Intermediate Tree Nodes | Aldehydes |
| Direct Parent | Medium-chain aldehydes |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Medium-chain aldehyde - Enal - Alpha,beta-unsaturated aldehyde - Organic oxide - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as medium-chain aldehydes. These are an aldehyde with a chain length containing between 6 and 12 carbon atoms. |
From ClassyFire