3-NONANON-1-OL
General Information
| Mainterm | 3-NONANON-1-OL |
| Doc Type | NIL |
| CAS Reg.No.(or other ID) | 67801-46-1 |
| Regnum |
From www.fda.gov
Computed Descriptors
Download SDF| 2D Structure | |
| CID | 5362570 |
| IUPAC Name | 1-hydroxynonan-3-one |
| InChI | InChI=1S/C9H18O2/c1-2-3-4-5-6-9(11)7-8-10/h10H,2-8H2,1H3 |
| InChI Key | KCTDZLVBGWXNSQ-UHFFFAOYSA-N |
| Canonical SMILES | CCCCCCC(=O)CCO |
| Molecular Formula | C9H18O2 |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 158.241 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 2 |
| Rotatable Bond Count | 7 |
| Complexity | 99.7 |
| 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 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 S g g A I C A A A A A g A I A I A Q A A A A A A A A A A A A A A E A A A A A E B Y A A A A A Q A A E I A A A A A G I y K C 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 | 37.3 |
| Monoisotopic Mass | 158.131 |
| Exact Mass | 158.131 |
| XLogP3 | None |
| XLogP3-AA | 1.6 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 11 |
| Defined Atom Stereocenter Count | 0 |
| 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+ | 0.9640 |
| Human Intestinal Absorption | HIA+ | 1.0000 |
| Caco-2 Permeability | Caco2+ | 0.7406 |
| P-glycoprotein Substrate | Non-substrate | 0.6206 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.8770 |
| Non-inhibitor | 0.7181 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8563 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.5658 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8038 |
| CYP450 2D6 Substrate | Non-substrate | 0.8586 |
| CYP450 3A4 Substrate | Non-substrate | 0.6645 |
| CYP450 1A2 Inhibitor | Inhibitor | 0.5606 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.8876 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.8771 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.8833 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9252 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.8968 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8718 |
| Non-inhibitor | 0.7594 | |
| AMES Toxicity | Non AMES toxic | 0.9711 |
| Carcinogens | Carcinogens | 0.5000 |
| Fish Toxicity | High FHMT | 0.5571 |
| Tetrahymena Pyriformis Toxicity | High TPT | 0.8951 |
| Honey Bee Toxicity | High HBT | 0.6793 |
| Biodegradation | Ready biodegradable | 0.9703 |
| Acute Oral Toxicity | III | 0.5593 |
| Carcinogenicity (Three-class) | Non-required | 0.7390 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -1.2792 | LogS |
| Caco-2 Permeability | 1.4156 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.3355 | LD50, mol/kg |
| Fish Toxicity | 2.0877 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | 0.7575 | 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 - Beta-hydroxy ketone - Ketone - Organic oxygen compound - Organic oxide - Hydrocarbon derivative - Primary alcohol - Organooxygen compound - Carbonyl group - 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