6-HYDROXYDIHYDROTHEASPIRANE
Relevant Data
Food Additives Approved in the United States
Flavouring Substances Approved by European Union:
General Information
| Synonyms: | 6-HYDROXY-2,6,10,10-TETRAMETHYL-1-OXASPIRO[4.5]DECANE |
| CAS number: | 65620-50-0 |
| JECFA number: | 1648 |
| FEMA number: | 3549 |
| Functional Class: |
Flavouring Agent FLAVOURING_AGENT |
From apps.who.int
Evaluations
| Evaluation year: | 2007 |
| ADI: | No safety concern at current levels of intake when used as a flavouring agent |
| Report: | TRS 947-JECFA68/ |
| Tox Monograph: | FAS 59-JECFA68/ |
| Specification: | FAO JECFA Monographs 4- JECFA 68/ . N |
From apps.who.int
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 72205375 |
| IUPAC Name | (2S,5S,6S)-2,6,10,10-tetramethyl-1-oxaspiro[4.5]decan-6-ol |
| InChI | InChI=1S/C13H24O2/c1-10-6-9-13(15-10)11(2,3)7-5-8-12(13,4)14/h10,14H,5-9H2,1-4H3/t10-,12-,13-/m0/s1 |
| InChI Key | LJOISVFAMDWVFA-DRZSPHRISA-N |
| Canonical SMILES | CC1CCC2(O1)C(CCCC2(C)O)(C)C |
| Molecular Formula | C13H24O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 212.333 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 0 |
| Complexity | 261.0 |
| CACTVS Substructure Key Fingerprint | A A A D c e B w M A A A A A A A A A A A A A A A A A A A A S A A A A A w 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 l S g g A I C A A A A B 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 B A A I A A A A C Q A A E A A A D A A G A 4 P Q P g A A A A A A A A A A A A A Y A A D C A A A A A A A A A A A = = |
| Topological Polar Surface Area | 29.5 |
| Monoisotopic Mass | 212.178 |
| Exact Mass | 212.178 |
| XLogP3 | None |
| XLogP3-AA | 2.5 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 15 |
| Defined Atom Stereocenter Count | 3 |
| 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+ | 0.9713 |
| Human Intestinal Absorption | HIA+ | 0.9933 |
| Caco-2 Permeability | Caco2+ | 0.6892 |
| P-glycoprotein Substrate | Substrate | 0.5602 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6587 |
| Non-inhibitor | 0.7644 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8510 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5099 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7750 |
| CYP450 2D6 Substrate | Non-substrate | 0.8162 |
| CYP450 3A4 Substrate | Substrate | 0.6563 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7464 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8057 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9474 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.6614 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9217 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9569 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9616 |
| Non-inhibitor | 0.8324 | |
| AMES Toxicity | Non AMES toxic | 0.7897 |
| Carcinogens | Non-carcinogens | 0.8916 |
| Fish Toxicity | Low FHMT | 0.5903 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9421 |
| Honey Bee Toxicity | High HBT | 0.7750 |
| Biodegradation | Not ready biodegradable | 0.6953 |
| Acute Oral Toxicity | III | 0.7971 |
| Carcinogenicity (Three-class) | Non-required | 0.6206 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2603 | LogS |
| Caco-2 Permeability | 1.4461 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7906 | LD50, mol/kg |
| Fish Toxicity | 2.3493 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4588 | pIGC50, ug/L |
From admetSAR