Hept-3-en-1-ol
General Information
| Chemical name | Hept-3-en-1-ol |
| CAS number | 10606-47-0 |
| COE number | 10219 |
| Flavouring type | substances |
| FL No. | 02.152 |
| 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 | 74363 |
| IUPAC Name | hept-3-en-1-ol |
| InChI | InChI=1S/C7H14O/c1-2-3-4-5-6-7-8/h4-5,8H,2-3,6-7H2,1H3 |
| InChI Key | SDZQUCJFTUULJX-UHFFFAOYSA-N |
| Canonical SMILES | CCCC=CCCO |
| Molecular Formula | C7H14O |
| Wikipedia | (3Z)-3-hepten-1-ol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 114.188 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 57.4 |
| CACTVS Substructure Key Fingerprint | A A A D c c B g 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 C A C g g A I C A A A A A g C A A C B C A A A A A A A g A A A I C A A A A A g A E A A A A Q A A Q A A A w A A I A A 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 = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 114.104 |
| Exact Mass | 114.104 |
| XLogP3 | None |
| XLogP3-AA | 1.9 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 0 |
| Defined Bond Stereocenter Count | 0 |
| Undefined Bond Stereocenter Count | 1 |
| Isotope Atom Count | 0 |
| Covalently-Bonded Unit Count | 1 |
From Pubchem
ADMET Predicted Profile --- Classification
| Model | Result | Probability |
|---|---|---|
| Absorption | ||
| Blood-Brain Barrier | BBB+ | 0.9446 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7610 |
| P-glycoprotein Substrate | Non-substrate | 0.6901 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8789 |
| Non-inhibitor | 0.8701 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9080 |
| Distribution | ||
| Subcellular localization | Lysosome | 0.4428 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.7853 |
| CYP450 2D6 Substrate | Non-substrate | 0.8919 |
| CYP450 3A4 Substrate | Non-substrate | 0.7464 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.6264 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9195 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9460 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9196 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9301 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8527 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.7315 |
| Non-inhibitor | 0.8864 | |
| AMES Toxicity | Non AMES toxic | 0.8587 |
| Carcinogens | Carcinogens | 0.5564 |
| Fish Toxicity | High FHMT | 0.8051 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.5368 |
| Honey Bee Toxicity | High HBT | 0.7586 |
| Biodegradation | Ready biodegradable | 0.8310 |
| Acute Oral Toxicity | III | 0.8324 |
| Carcinogenicity (Three-class) | Non-required | 0.6793 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.4186 | LogS |
| Caco-2 Permeability | 1.3647 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.6965 | LD50, mol/kg |
| Fish Toxicity | 1.9991 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -0.7898 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Lipids and lipid-like molecules |
| Class | Fatty Acyls |
| Subclass | Fatty alcohols |
| Intermediate Tree Nodes | Not available |
| Direct Parent | Fatty alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Fatty alcohol - 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 fatty alcohols. These are aliphatic alcohols consisting of a chain of a least six carbon atoms. |
From ClassyFire