Cyclopentanol
General Information
| Chemical name | Cyclopentanol |
| CAS number | 96-41-3 |
| COE number | 10193 |
| Flavouring type | substances |
| FL No. | 02.135 |
| 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 | 7298 |
| IUPAC Name | cyclopentanol |
| InChI | InChI=1S/C5H10O/c6-5-3-1-2-4-5/h5-6H,1-4H2 |
| InChI Key | XCIXKGXIYUWCLL-UHFFFAOYSA-N |
| Canonical SMILES | C1CCC(C1)O |
| Molecular Formula | C5H10O |
| Wikipedia | cyclopentanol |
From Pubchem
Computed Properties
| Property Name | Property Value |
|---|---|
| Molecular Weight | 86.134 |
| Hydrogen Bond Donor Count | 1 |
| Hydrogen Bond Acceptor Count | 1 |
| Rotatable Bond Count | 0 |
| Complexity | 37.2 |
| 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 Y 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 A 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 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 A A A A = = |
| Topological Polar Surface Area | 20.2 |
| Monoisotopic Mass | 86.073 |
| Exact Mass | 86.073 |
| Compound Is Canonicalized | True |
| Formal Charge | 0 |
| Heavy Atom Count | 6 |
| 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+ | 0.9717 |
| Human Intestinal Absorption | HIA+ | 0.9821 |
| Caco-2 Permeability | Caco2+ | 0.6859 |
| P-glycoprotein Substrate | Non-substrate | 0.7592 |
| P-glycoprotein Inhibitor | Non-inhibitor | 0.9416 |
| Non-inhibitor | 0.9918 | |
| Renal Organic Cation Transporter | Non-inhibitor | 0.8543 |
| Distribution | ||
| Subcellular localization | Mitochondria | 0.6088 |
| Metabolism | ||
| CYP450 2C9 Substrate | Non-substrate | 0.8187 |
| CYP450 2D6 Substrate | Non-substrate | 0.8726 |
| CYP450 3A4 Substrate | Non-substrate | 0.6610 |
| CYP450 1A2 Inhibitor | Non-inhibitor | 0.7514 |
| CYP450 2C9 Inhibitor | Non-inhibitor | 0.9023 |
| CYP450 2D6 Inhibitor | Non-inhibitor | 0.9509 |
| CYP450 2C19 Inhibitor | Non-inhibitor | 0.9037 |
| CYP450 3A4 Inhibitor | Non-inhibitor | 0.9807 |
| CYP Inhibitory Promiscuity | Low CYP Inhibitory Promiscuity | 0.9453 |
| Excretion | ||
| Toxicity | ||
| Human Ether-a-go-go-Related Gene Inhibition | Weak inhibitor | 0.8715 |
| Non-inhibitor | 0.9264 | |
| AMES Toxicity | Non AMES toxic | 0.9300 |
| Carcinogens | Non-carcinogens | 0.8700 |
| Fish Toxicity | Low FHMT | 0.8481 |
| Tetrahymena Pyriformis Toxicity | Low TPT | 0.9251 |
| Honey Bee Toxicity | High HBT | 0.8053 |
| Biodegradation | Ready biodegradable | 0.8770 |
| Acute Oral Toxicity | II | 0.5492 |
| Carcinogenicity (Three-class) | Non-required | 0.5796 |
From admetSAR
ADMET Predicted Profile --- Regression
| Model | Value | Unit |
|---|---|---|
| Absorption | ||
| Aqueous solubility | -0.0575 | LogS |
| Caco-2 Permeability | 1.4896 | LogPapp, cm/s |
| Distribution | ||
| Metabolism | ||
| Excretion | ||
| Toxicity | ||
| Rat Acute Toxicity | 1.9440 | LD50, mol/kg |
| Fish Toxicity | 3.0920 | pLC50, mg/L |
| Tetrahymena Pyriformis Toxicity | -1.0400 | pIGC50, ug/L |
From admetSAR
Taxonomic Classification
| Kingdom | Organic compounds |
|---|---|
| Superclass | Organic oxygen compounds |
| Class | Organooxygen compounds |
| Subclass | Alcohols and polyols |
| Intermediate Tree Nodes | Secondary alcohols |
| Direct Parent | Cyclopentanols |
| Alternative Parents | |
| Molecular Framework | Aliphatic homomonocyclic compounds |
| Substituents | Cyclopentanol - Cyclic alcohol - Hydrocarbon derivative - Aliphatic homomonocyclic compound |
| Description | This compound belongs to the class of organic compounds known as cyclopentanols. These are compounds containing a cyclopentane ring that carries an alcohol group. |
From ClassyFire