ALPHA-IONENE
General Information
| Mainterm | ALPHA-IONENE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 475-03-6 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 68057 |
| IUPAC Name | 4,4,7-trimethyl-2,3-dihydro-1H-naphthalene |
| InChI | InChI=1S/C13H18/c1-10-6-7-12-11(9-10)5-4-8-13(12,2)3/h6-7,9H,4-5,8H2,1-3H3 |
| InChI Key | LTMQZVLXCLQPCT-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC2=C(C=C1)C(CCC2)(C)C |
| Molecular Formula | C13H18 |
| Wikipedia | α-ionene |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.287 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 0 |
| Rotatable Bond Count | 0 |
| Complexity | 181.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w 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 w Y A A A A A A A A A D B A A A A G A A A A A A A D g C A G A A y A I A A A A C A A i B C A A A C A A A g A A A I i A A A A I g I I C K A E R C A I A A g g A A I i A c A g M A P w A A C A A A Q A A C A A A Q A A C A A A A A A A A A A A A = = |
| Topological Polar Surface Area | 0.0 |
| Monoisotopic Mass | 174.141 |
| Exact Mass | 174.141 |
| XLogP3 | None |
| XLogP3-AA | 4.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9891 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7588 |
| P-glycoprotein Substrate | Substrate | 0.5329 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6140 |
| Inhibitor | 0.6357 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.7624 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.6905 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7649 |
| CYP450 2D6 Substrate | Non-substrate | 0.7458 |
| CYP450 3A4 Substrate | Substrate | 0.5967 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8393 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8906 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8897 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7699 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9248 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7666 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9659 |
| Non-inhibitor | 0.5310 | |
| AMES Toxicity | Non AMES toxic | 0.6013 |
| Carcinogens | Non-carcinogens | 0.7809 |
| Fish Toxicity | High FHMT | 0.9882 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9965 |
| Honey Bee Toxicity | High HBT | 0.6897 |
| Biodegradation | Not ready biodegradable | 0.9364 |
| Acute Oral Toxicity | IV | 0.6546 |
| Carcinogenicity (Three-class) | Non-required | 0.4804 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -6.3774 | LogS |
| Caco-2 Permeability | 1.8223 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3557 | LD50, mol/kg |
| Fish Toxicity | -0.5698 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.9992 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Benzenoids |
| Class | Tetralins |
| Subclass | Not available |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tetralins |
| Alternative Parents | |
| Molecular Framework | Aromatic homopolycyclic compounds |
| Substituents | Tetralin - Aromatic hydrocarbon - Polycyclic hydrocarbon - Unsaturated hydrocarbon - Hydrocarbon - Aromatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane. |
From ClassyFire