3-HEPTANOL
Relevant Data
Food Additives Approved by WHO:
Flavouring Substances Approved by European Union:
General Information
| Mainterm | 3-HEPTANOL |
| Doc Type | ASP |
| CAS Reg.No.(or other ID) | 589-82-2 |
| Regnum |
172.515 |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 11520 |
| IUPAC Name | heptan-3-ol |
| InChI | InChI=1S/C7H16O/c1-3-5-6-7(8)4-2/h7-8H,3-6H2,1-2H3 |
| InChI Key | RZKSECIXORKHQS-UHFFFAOYSA-N |
| Canonical SMILES | CCCCC(CC)O |
| Molecular Formula | C7H16O |
| Wikipedia | 3-heptanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 116.204 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 4 |
| Complexity | 43.7 |
| CACTVS Substructure Key Fingerprint | A A A D c e 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 B S g g A I 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 E A I A A A A A Q A A E A A A A A A G 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 A A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 116.12 |
| Exact Mass | 116.12 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 8 |
| Defined Atom Stereocenter Count | 0 |
| Undefined Atom Stereocenter Count | 1 |
| 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+ | 0.9731 |
| Human Intestinal Absorption | HIA+ | 0.9909 |
| Caco-2 Permeability | Caco2+ | 0.8567 |
| P-glycoprotein Substrate | Non-substrate | 0.5941 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9033 |
| Non-inhibitor | 0.8079 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.9040 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.4494 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8314 |
| CYP450 2D6 Substrate | Non-substrate | 0.8447 |
| CYP450 3A4 Substrate | Non-substrate | 0.6242 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.6301 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8890 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9254 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9274 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9496 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8578 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8399 |
| Non-inhibitor | 0.7170 | |
| AMES Toxicity | Non AMES toxic | 0.9837 |
| Carcinogens | Carcinogens | 0.5066 |
| Fish Toxicity | High FHMT | 0.7621 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.9763 |
| Honey Bee Toxicity | High HBT | 0.7336 |
| Biodegradation | Ready biodegradable | 0.7588 |
| Acute Oral Toxicity | III | 0.8149 |
| Carcinogenicity (Three-class) | Non-required | 0.7457 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -2.2419 | LogS |
| Caco-2 Permeability | 1.3780 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.7615 | LD50, mol/kg |
| Fish Toxicity | 0.3854 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.4848 | 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 | Secondary alcohols |
| Alternative Parents | |
| Molecular Framework | Aliphatic acyclic compounds |
| Substituents | Secondary alcohol - Hydrocarbon derivative - Aliphatic acyclic compound |
| Description | This compound belongs to the class of organic compounds known as secondary alcohols. These are compounds containing a secondary alcohol functional group, with the general structure HOC(R)(R') (R,R'=alkyl, aryl). |
From ClassyFire