3,6-Dimethyloctan-3-ol
General Information
| Chemical name | 3,6-Dimethyloctan-3-ol |
| CAS number | 151-19-9 |
| Flavouring type | substances |
| FL No. | 02.147 |
| 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 | 9027 |
| IUPAC Name | 3,6-dimethyloctan-3-ol |
| InChI | InChI=1S/C10H22O/c1-5-9(3)7-8-10(4,11)6-2/h9,11H,5-8H2,1-4H3 |
| InChI Key | NPHCXUPGMINOPP-UHFFFAOYSA-N |
| Canonical SMILES | CCC(C)CCC(C)(CC)O |
| Molecular Formula | C10H22O |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.285 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 5 |
| Complexity | 101.0 |
| 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 U S A g A A C A A A A A 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 I A A A A A Q A A E A A A A A A G A w M 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 | 158.167 |
| Exact Mass | 158.167 |
| XLogP3 | None |
| XLogP3-AA | 3.3 |
| 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+ | 0.9901 |
| Human Intestinal Absorption | HIA+ | 0.9917 |
| Caco-2 Permeability | Caco2+ | 0.7798 |
| P-glycoprotein Substrate | Non-substrate | 0.5420 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8442 |
| Non-inhibitor | 0.8132 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9367 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4861 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8381 |
| CYP450 2D6 Substrate | Non-substrate | 0.8421 |
| CYP450 3A4 Substrate | Non-substrate | 0.5604 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5236 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8355 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9225 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8968 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9123 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8758 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.9342 |
| Non-inhibitor | 0.6883 | |
| AMES Toxicity | Non AMES toxic | 0.9668 |
| Carcinogens | Carcinogens | 0.5692 |
| Fish Toxicity | Low FHMT | 0.6412 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.6680 |
| Honey Bee Toxicity | High HBT | 0.7714 |
| Biodegradation | Not ready biodegradable | 0.6457 |
| Acute Oral Toxicity | III | 0.9234 |
| Carcinogenicity (Three-class) | Non-required | 0.6928 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.0623 | LogS |
| Caco-2 Permeability | 1.4103 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6122 | LD50, mol/kg |
| Fish Toxicity | 1.8545 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.6628 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Tertiary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Tertiary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as tertiary alcohols. These are compounds in which a hydroxy group, -OH, is attached to a saturated carbon atom R3COH (R not H ). |
From ClassyFire