VERBENOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | VERBENOL |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 473-67-6 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 61126 |
| IUPAC Name | 4,6,6-trimethylbicyclo[3.1.1]hept-3-en-2-ol |
| InChI | InChI=1S/C10H16O/c1-6-4-9(11)8-5-7(6)10(8,2)3/h4,7-9,11H,5H2,1-3H3 |
| InChI Key | WONIGEXYPVIKFS-UHFFFAOYSA-N |
| Canonical SMILES | CC1=CC(C2CC1C2(C)C)O |
| Molecular Formula | C10H16O |
| Wikipedia | Verbenols |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 152.237 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| 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 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 A 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 F 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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
Food Additives Biosynthesis/Degradation
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.7573 |
| Human Intestinal Absorption | HIA+ | 0.9972 |
| Caco-2 Permeability | Caco2+ | 0.7176 |
| P-glycoprotein Substrate | Substrate | 0.5651 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.5765 |
| Non-inhibitor | 0.9521 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8133 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4906 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7945 |
| CYP450 2D6 Substrate | Non-substrate | 0.8411 |
| CYP450 3A4 Substrate | Substrate | 0.5994 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8525 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.6665 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8917 |
| CYP450 2C19 Inhibitor | Inhibitor | 0.5266 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7819 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6615 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9646 |
| Non-inhibitor | 0.8981 | |
| AMES Toxicity | Non AMES toxic | 0.9132 |
| Carcinogens | Non-carcinogens | 0.8023 |
| Fish Toxicity | High FHMT | 0.7380 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9026 |
| Honey Bee Toxicity | High HBT | 0.9058 |
| Biodegradation | Not ready biodegradable | 0.5702 |
| Acute Oral Toxicity | III | 0.7753 |
| Carcinogenicity (Three-class) | Non-required | 0.5890 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -3.1377 | LogS |
| Caco-2 Permeability | 1.6970 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0515 | LD50, mol/kg |
| Fish Toxicity | 0.6865 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.9216 | 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 - Secondary alcohol - Organic oxygen compound - Hydrocarbon derivative - 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