NAV

Carbuterol

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

Identification

Generic Name
Carbuterol
DrugBank Accession Number
DB13625
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 267.329
Monoisotopic: 267.158291548
Chemical Formula
C13H21N3O3
Synonyms
  • Carbuterol
  • Carbuterolum
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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

Products

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Categories

ATC Codes
R03CC10 — CarbuterolR03AC10 — Carbuterol
Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as n-phenylureas. These are compounds containing a N-phenylurea moiety, which is structurally characterized by a phenyl group linked to one nitrogen atom of a urea group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
N-phenylureas
Direct Parent
N-phenylureas
Alternative Parents
Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Ureas / Secondary alcohols / 1,2-aminoalcohols / Dialkylamines / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
show 1 more
Substituents
1,2-aminoalcohol / 1-hydroxy-2-unsubstituted benzenoid / Alcohol / Amine / Aralkylamine / Aromatic alcohol / Aromatic homomonocyclic compound / Carbonic acid derivative / Carbonyl group / Hydrocarbon derivative
show 12 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
0N12JR32MR
CAS number
34866-47-2
InChI Key
KEMXXQOFIRIICG-UHFFFAOYSA-N
InChI
InChI=1S/C13H21N3O3/c1-13(2,3)15-7-11(18)8-4-5-10(17)9(6-8)16-12(14)19/h4-6,11,15,17-18H,7H2,1-3H3,(H3,14,16,19)
IUPAC Name
{5-[2-(tert-butylamino)-1-hydroxyethyl]-2-hydroxyphenyl}urea
SMILES
CC(C)(C)NCC(O)C1=CC(NC(N)=O)=C(O)C=C1

References

General References
Not Available
ChemSpider
33928
ChEBI
135100
ChEMBL
CHEMBL2110780
Wikipedia
Carbuterol

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility0.858 mg/mLALOGPS
logP0.47ALOGPS
logP-0.45Chemaxon
logS-2.5ALOGPS
pKa (Strongest Acidic)8.53Chemaxon
pKa (Strongest Basic)9.78Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count5Chemaxon
Polar Surface Area107.61 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity74.59 m3·mol-1Chemaxon
Polarizability28.95 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
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-MSsplash10-0a59-9770000000-db29f1167a86f96a016f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0920000000-501b2c5acfa6bfeae232
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-0090000000-325b7eb35da672e25b5e
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-7dd17e7afe6166a85775
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0910000000-aa4276f6b3d02ece0856
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-000x-5960000000-090628ef19531d7fd4a2
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-4910000000-7f474b0795fb0aa23fbd
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]-167.3947
predicted
DeepCCS 1.0 (2019)
[M+H]+169.7527
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.84586
predicted
DeepCCS 1.0 (2019)

Drug created at June 23, 2017 20:45 / Updated at February 21, 2021 18:54