D-2,8-P-MENTHADIEN-1-OL
Relevant Data
Food Additives Approved by WHO:
General Information
| Mainterm | D-2,8-P-MENTHADIEN-1-OL |
| Doc Type | EAF |
| CAS Reg.No.(or other ID) | 22771-44-4 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 155626 |
| IUPAC Name | 1-methyl-4-prop-1-en-2-ylcyclohex-2-en-1-ol |
| InChI | InChI=1S/C10H16O/c1-8(2)9-4-6-10(3,11)7-5-9/h4,6,9,11H,1,5,7H2,2-3H3 |
| InChI Key | MKPMHJQMNACGDI-UHFFFAOYSA-N |
| Canonical SMILES | CC(=C)C1CCC(C=C1)(C)O |
| Molecular Formula | C10H16O |
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 | 1 |
| Complexity | 193.0 |
| 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 g 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 U S A g A A 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 B A I A A Q A A U A A E g A A I E A O A w E A O 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 | 152.12 |
| Exact Mass | 152.12 |
| XLogP3 | None |
| XLogP3-AA | 2.4 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| 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+ | 0.9415 |
| Human Intestinal Absorption | HIA+ | 0.9883 |
| Caco-2 Permeability | Caco2+ | 0.7889 |
| P-glycoprotein Substrate | Substrate | 0.5204 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.6636 |
| Non-inhibitor | 0.9904 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8386 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.5661 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8564 |
| CYP450 2D6 Substrate | Non-substrate | 0.8682 |
| CYP450 3A4 Substrate | Substrate | 0.5628 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.8169 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8692 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9189 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8058 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.7643 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9195 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9098 |
| Non-inhibitor | 0.9015 | |
| AMES Toxicity | Non AMES toxic | 0.9293 |
| Carcinogens | Non-carcinogens | 0.8605 |
| Fish Toxicity | High FHMT | 0.5551 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9716 |
| Honey Bee Toxicity | High HBT | 0.8309 |
| Biodegradation | Ready biodegradable | 0.5928 |
| Acute Oral Toxicity | III | 0.8083 |
| Carcinogenicity (Three-class) | Non-required | 0.5738 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.6087 | LogS |
| Caco-2 Permeability | 1.7853 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9271 | LD50, mol/kg |
| Fish Toxicity | 1.7995 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.9907 | 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 | Menthane monoterpenoids |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | P-menthane monoterpenoid - Monocyclic monoterpenoid - Tertiary alcohol - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Alcohol - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as menthane monoterpenoids. These are monoterpenoids with a structure based on the o-, m-, or p-menthane backbone. P-menthane consists of the cyclohexane ring with a methyl group and a (2-methyl)-propyl group at the 1 and 4 ring position, respectively. The o- and m- menthanes are much rarer, and presumably arise by alkyl migration of p-menthanes. |
From ClassyFire