2,2,6,7-TETRAMETHYLBICYCLO[4.3.0]NONA-4,9(1)-DIEN-8-OL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | 2,2,6,7-TETRAMETHYLBICYCLO[4.3.0]NONA-4,9(1)-DIEN-8-OL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 97866-86-9 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 66963592 |
| IUPAC Name | 1,4,4,7a-tetramethyl-2,5-dihydro-1H-inden-2-ol |
| InChI | InChI=1S/C13H20O/c1-9-10(14)8-11-12(2,3)6-5-7-13(9,11)4/h5,7-10,14H,6H2,1-4H3 |
| InChI Key | MHUYBIUXLMLCJM-UHFFFAOYSA-N |
| Canonical SMILES | CC1C(C=C2C1(C=CCC2(C)C)C)O |
| Molecular Formula | C13H20O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 192.302 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 311.0 |
| 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 Q A A A A A g A A A A A A A A A E A A A A A A G g A A C A A A D x S g g A I C A A A A A g C A A i B C A A A A A A A g A A A I C A A A A A g A F A I A A Q A A U A A E g A A I E A O A w P A P g 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 | 20.2 |
| Monoisotopic Mass | 192.151 |
| Exact Mass | 192.151 |
| XLogP3 | None |
| XLogP3-AA | 2.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 14 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| 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+ | 0.9569 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7423 |
| P-glycoprotein Substrate | Non-substrate | 0.6180 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5245 |
| Non-inhibitor | 0.9019 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8818 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5715 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8436 |
| CYP450 2D6 Substrate | Non-substrate | 0.8280 |
| CYP450 3A4 Substrate | Substrate | 0.6463 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6405 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.7986 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9095 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7668 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7860 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.5685 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9386 |
| Non-inhibitor | 0.9093 | |
| AMES Toxicity | Non AMES toxic | 0.8800 |
| Carcinogens | Non-carcinogens | 0.8491 |
| Fish Toxicity | High FHMT | 0.8597 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5241 |
| Honey Bee Toxicity | High HBT | 0.9175 |
| Biodegradation | Not ready biodegradable | 0.9346 |
| Acute Oral Toxicity | III | 0.7291 |
| Carcinogenicity (Three-class) | Non-required | 0.4840 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3304 | LogS |
| Caco-2 Permeability | 1.7386 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.1926 | LD50, mol/kg |
| Fish Toxicity | 0.6868 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.3659 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire