2,3,3-TRIMETHYLINDANONE
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,3,3-TRIMETHYLINDANONE |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 54440-17-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 10149036 |
| IUPAC Name | 2,3,3-trimethyl-2H-inden-1-one |
| InChI | InChI=1S/C12H14O/c1-8-11(13)9-6-4-5-7-10(9)12(8,2)3/h4-8H,1-3H3 |
| InChI Key | KZSUMHASCAWKLE-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(=O)C2=CC=CC=C2C1(C)C |
| Molecular Formula | C12H14O |
| Wikipedia | 2,3,3-trimethylindanone |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 174.243 |
| Hydrogen Bond Donor Count | 0 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 229.0 |
| 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 Y A A A A A w A A A A A A A A A G A B A A A A G g A A A A A A D w S A m A A y A I A A A A C I A q B S A A A C A A A k A A A I i A E A A M g I I D K A F R C A I Q A g g A A I i Y c I i M C P g A A A A A A Q A A A A A A A A A C A A A Q A A C A A A A A = = |
| Topological Polar Surface Area | 17.1 |
| Monoisotopic Mass | 174.104 |
| Exact Mass | 174.104 |
| XLogP3 | None |
| XLogP3-AA | 3.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 13 |
| 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+ | 0.9812 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.8213 |
| P-glycoprotein Substrate | Non-substrate | 0.6248 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6547 |
| Non-inhibitor | 0.9468 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8877 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6055 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7814 |
| CYP450 2D6 Substrate | Non-substrate | 0.7749 |
| CYP450 3A4 Substrate | Substrate | 0.5543 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.7523 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8083 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8999 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7916 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7689 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.7058 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9735 |
| Non-inhibitor | 0.9036 | |
| AMES Toxicity | Non AMES toxic | 0.9055 |
| Carcinogens | Non-carcinogens | 0.8394 |
| Fish Toxicity | High FHMT | 0.8547 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9391 |
| Honey Bee Toxicity | High HBT | 0.8422 |
| Biodegradation | Not ready biodegradable | 0.9494 |
| Acute Oral Toxicity | III | 0.6234 |
| Carcinogenicity (Three-class) | Non-required | 0.5392 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.6225 | LogS |
| Caco-2 Permeability | 1.9768 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.4371 | LD50, mol/kg |
| Fish Toxicity | 0.1156 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.6427 | pIGC50, ug/L |
From admetSAR