(R)-(-)-Lavandulol
General Information
| Chemical name | (R)-(-)-Lavandulol |
| CAS number | 498-16-8 |
| Flavouring type | substances |
| FL No. | 02.170 |
| 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 | 5464156 |
| IUPAC Name | (2R)-5-methyl-2-prop-1-en-2-ylhex-4-en-1-ol |
| InChI | InChI=1S/C10H18O/c1-8(2)5-6-10(7-11)9(3)4/h5,10-11H,3,6-7H2,1-2,4H3/t10-/m0/s1 |
| InChI Key | CZVXBFUKBZRMKR-JTQLQIEISA-N |
| Canonical SMILES | CC(=CCC(CO)C(=C)C)C |
| Molecular Formula | C10H18O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 154.253 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 152.0 |
| 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 A A A A A A A A A A A A A A A A A A A A A A A G g A A C A A A D Q 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 I A A A A K 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 A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 154.136 |
| Exact Mass | 154.136 |
| XLogP3 | None |
| XLogP3-AA | 3.0 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 1 |
| 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+ | 0.9022 |
| Human Intestinal Absorption | HIA+ | 0.9882 |
| Caco-2 Permeability | Caco2+ | 0.6531 |
| P-glycoprotein Substrate | Non-substrate | 0.6796 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8396 |
| Non-inhibitor | 0.9277 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8768 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5671 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8414 |
| CYP450 2D6 Substrate | Non-substrate | 0.8430 |
| CYP450 3A4 Substrate | Non-substrate | 0.6200 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8558 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8791 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9170 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8368 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.8412 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8375 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9358 |
| Non-inhibitor | 0.9465 | |
| AMES Toxicity | Non AMES toxic | 0.8118 |
| Carcinogens | Carcinogens | 0.6098 |
| Fish Toxicity | High FHMT | 0.9123 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.5740 |
| Honey Bee Toxicity | High HBT | 0.8748 |
| Biodegradation | Ready biodegradable | 0.8085 |
| Acute Oral Toxicity | III | 0.7462 |
| Carcinogenicity (Three-class) | Non-required | 0.6866 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.3834 | LogS |
| Caco-2 Permeability | 1.5023 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 2.0493 | LD50, mol/kg |
| Fish Toxicity | 1.1280 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6120 | 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 | Acyclic monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Acyclic monoterpenoid - Fatty alcohol - Fatty acyl - Organic oxygen compound - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Alcohol - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as acyclic monoterpenoids. These are monoterpenes that do not contain a cycle. |
From ClassyFire