2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethan-1-ol
Relevant Data
Food Additives Approved in the United States:
Food Additives Approved by WHO:
General Information
| Chemical name | 2-(6,6-Dimethylbicyclo[3.1.1]hept-2-en-2-yl)ethan-1-ol |
| CAS number | 128-50-7 |
| JECFA number | 986 |
| Flavouring type | substances |
| FL No. | 02.141 |
| Mixture | No |
| Purity of the named substance at least 95% unless otherwise specified |
From webgate.ec.europa.eu
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 31408 |
| IUPAC Name | 2-(6,6-dimethyl-4-bicyclo[3.1.1]hept-3-enyl)ethanol |
| InChI | InChI=1S/C11H18O/c1-11(2)9-4-3-8(5-6-12)10(11)7-9/h3,9-10,12H,4-7H2,1-2H3 |
| InChI Key | ROKSAUSPJGWCSM-UHFFFAOYSA-N |
| Canonical SMILES | CC1(C2CC=C(C1C2)CCO)C |
| Molecular Formula | C11H18O |
| Wikipedia | nopol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 166.264 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 2 |
| Complexity | 215.0 |
| 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 B g A A A A A A A g Q A A A A A A A A A A A A A A A G g A A C A A A D w C 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 A C A A A A A g A E A I A A Q A A Q A A E w A A I A 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 | 166.136 |
| Exact Mass | 166.136 |
| XLogP3 | None |
| XLogP3-AA | 2.1 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 12 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 2 |
| 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+ | 0.9306 |
| Human Intestinal Absorption | HIA+ | 0.9908 |
| Caco-2 Permeability | Caco2+ | 0.6902 |
| P-glycoprotein Substrate | Substrate | 0.6388 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6972 |
| Non-inhibitor | 0.8497 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.6818 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.7755 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8214 |
| CYP450 2D6 Substrate | Non-substrate | 0.8441 |
| CYP450 3A4 Substrate | Substrate | 0.5620 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8101 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8169 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8812 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7777 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7996 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8081 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8668 |
| Non-inhibitor | 0.6215 | |
| AMES Toxicity | Non AMES toxic | 0.7739 |
| Carcinogens | Non-carcinogens | 0.7980 |
| Fish Toxicity | High FHMT | 0.8457 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9963 |
| Honey Bee Toxicity | High HBT | 0.7891 |
| Biodegradation | Ready biodegradable | 0.7746 |
| Acute Oral Toxicity | III | 0.8483 |
| Carcinogenicity (Three-class) | Non-required | 0.6457 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.3440 | LogS |
| Caco-2 Permeability | 1.4085 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.2401 | LD50, mol/kg |
| Fish Toxicity | 1.0307 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 1.2070 | 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 | Bicyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homopolycyclic compounds |
| Substituents | Pinane monoterpenoid - Bicyclic monoterpenoid - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic homopolycyclic compound |
| Description | This compound belongs to the class of organic compounds known as bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other. |
From ClassyFire