3-METHYL-5-(2,2,3-TRIMETHYLCYCLOPENT- 3-EN-1-YL)PENT-4-EN-2-OL
General Information
| Chemical Names: | 3-METHYL-5-(2,2,3-TRIMETHYLCYCLOPENT- 3-EN-1-YL)PENT-4-EN-2-OL |
| CAS number: | 67801-20-1 |
| JECFA number: | 2220 |
| FEMA number: | 4775 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2016 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Meeting: | 82 |
| Specs Code: | N |
| Report: | TRS 1000-JECFA 82/105 |
| Specification: | FAO JECFA Monographs 19/136 |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 6504499 |
| IUPAC Name | (E)-3-methyl-5-(2,2,3-trimethylcyclopent-3-en-1-yl)pent-4-en-2-ol |
| InChI | InChI=1S/C14H24O/c1-10(12(3)15)6-8-13-9-7-11(2)14(13,4)5/h6-8,10,12-13,15H,9H2,1-5H3/b8-6+ |
| InChI Key | RNLHVODSMDJCBR-SOFGYWHQSA-N |
| Canonical SMILES | CC1=CCC(C1(C)C)C=CC(C)C(C)O |
| Molecular Formula | C14H24O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 208.345 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 3 |
| Complexity | 273.0 |
| 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 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 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 E A I A A Q A A Q A A A w A A I A A M A A A 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 | 208.183 |
| Exact Mass | 208.183 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 3 |
| Defined Bond Stereocenter Count | 1 |
| 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+ | 0.9666 |
| Human Intestinal Absorption | HIA+ | 0.9939 |
| Caco-2 Permeability | Caco2+ | 0.6929 |
| P-glycoprotein Substrate | Non-substrate | 0.6478 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6743 |
| Non-inhibitor | 0.9466 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8803 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5338 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8400 |
| CYP450 2D6 Substrate | Non-substrate | 0.8614 |
| CYP450 3A4 Substrate | Substrate | 0.5512 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8451 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8178 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9501 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.7599 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9056 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.6198 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9630 |
| Non-inhibitor | 0.9171 | |
| AMES Toxicity | Non AMES toxic | 0.9326 |
| Carcinogens | Non-carcinogens | 0.5312 |
| Fish Toxicity | High FHMT | 0.5704 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5386 |
| Honey Bee Toxicity | High HBT | 0.8851 |
| Biodegradation | Not ready biodegradable | 0.7139 |
| Acute Oral Toxicity | III | 0.8161 |
| Carcinogenicity (Three-class) | Non-required | 0.5675 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.6493 | LogS |
| Caco-2 Permeability | 1.5078 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.8641 | LD50, mol/kg |
| Fish Toxicity | 1.2117 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.1427 | pIGC50, ug/L |
From admetSAR