NAV

Cyclobutyrol

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Generic Name
Cyclobutyrol
DrugBank Accession Number
DB13493
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 186.251
Monoisotopic: 186.12559444
Chemical Formula
C10H18O3
Synonyms
  • ciclobutirol
  • Cyclobutyrol
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
Not Available
Absorption

Not Available

Volume of distribution

Not Available

Protein binding

Not Available

Metabolism
Not Available
Route of elimination

Not Available

Half-life

Not Available

Clearance

Not Available

Adverse Effects
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Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

ATC Codes
A05AX03 — Cyclobutyrol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as cyclohexanols. These are compounds containing an alcohol group attached to a cyclohexane ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Alcohols and polyols
Direct Parent
Cyclohexanols
Alternative Parents
Fatty acids and conjugates / Tertiary alcohols / Cyclic alcohols and derivatives / Monocarboxylic acids and derivatives / Carboxylic acids / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Aliphatic homomonocyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Cyclic alcohol / Cyclohexanol / Fatty acid / Hydrocarbon derivative / Monocarboxylic acid or derivatives / Organic oxide
Molecular Framework
Aliphatic homomonocyclic compounds
External Descriptors
hydroxy monocarboxylic acid (CHEBI:61024)
Affected organisms
Not Available

Chemical Identifiers

UNII
8T4L120N6M
CAS number
512-16-3
InChI Key
NIVFTEMPSCMWDE-UHFFFAOYSA-N
InChI
InChI=1S/C10H18O3/c1-2-8(9(11)12)10(13)6-4-3-5-7-10/h8,13H,2-7H2,1H3,(H,11,12)
IUPAC Name
2-(1-hydroxycyclohexyl)butanoic acid
SMILES
CCC(C(O)=O)C1(O)CCCCC1

References

General References
Not Available
ChemSpider
65051
RxNav
21954
ChEBI
61024
ChEMBL
CHEMBL1697739
Wikipedia
Cyclobutyrol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility11.8 mg/mLALOGPS
logP1.7ALOGPS
logP1.91Chemaxon
logS-1.2ALOGPS
pKa (Strongest Acidic)4.71Chemaxon
pKa (Strongest Basic)-3.1Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count3Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area57.53 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity49.12 m3·mol-1Chemaxon
Polarizability20.24 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0a4j-9200000000-ee65fd561e4761046a77
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fy9-0900000000-f819701857bd7ce186dd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000l-0900000000-a2a61e7533675663730c
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00dl-0900000000-e1cfd25a3ec1cbb4e127
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-00e9-5900000000-cab8b9369be971f49afc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9200000000-494762d2df463e4ff75a
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-fa057a0b252ebf5be517
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-144.52124
predicted
DeepCCS 1.0 (2019)
[M+H]+146.97536
predicted
DeepCCS 1.0 (2019)
[M+Na]+154.69023
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:43 / Updated at February 21, 2021 18:54