NAV

Pirnabine

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

Identification

Generic Name
Pirnabine
DrugBank Accession Number
DB12840
Background

Pirnabine has been used in trials studying the treatment of Chronic Idiopathic Constipation.

Type
Small Molecule
Groups
Investigational
Structure
3D
Similar Structures
Weight
Average: 300.398
Monoisotopic: 300.172544633
Chemical Formula
C19H24O3
Synonyms
  • Pirnabin
  • Pirnabine
External IDs
  • SP 304
  • SP-304
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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

Categories

Drug Categories
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as 2,2-dimethyl-1-benzopyrans. These are organic compounds containing a 1-benzopyran moiety that carries two methyl groups at the 2-position.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Benzopyrans
Sub Class
1-benzopyrans
Direct Parent
2,2-dimethyl-1-benzopyrans
Alternative Parents
Alkyl aryl ethers / Benzenoids / Carboxylic acid esters / Oxacyclic compounds / Monocarboxylic acids and derivatives / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
2,2-dimethyl-1-benzopyran / Alkyl aryl ether / Aromatic heteropolycyclic compound / Benzenoid / Carbonyl group / Carboxylic acid derivative / Carboxylic acid ester / Ether / Hydrocarbon derivative / Monocarboxylic acid or derivatives
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
S3FHL03F60
CAS number
19825-63-9
InChI Key
AADNQNOXNWEYHS-UHFFFAOYSA-N
InChI
InChI=1S/C19H24O3/c1-11-6-7-15-14(8-11)18-16(21-13(3)20)9-12(2)10-17(18)22-19(15,4)5/h9-11H,6-8H2,1-5H3
IUPAC Name
3,6,6,9-tetramethyl-6H,7H,8H,9H,10H-cyclohexa[c]chromen-1-yl acetate
SMILES
CC1CCC2=C(C1)C1=C(OC2(C)C)C=C(C)C=C1OC(C)=O

References

General References
Not Available
PubChem Compound
50137
PubChem Substance
347829005
ChemSpider
45469
ChEMBL
CHEMBL2105240
Wikipedia
Pirnabine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentChronic idiopathic constipation (CIC)1

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 Solubility0.0191 mg/mLALOGPS
logP5.12ALOGPS
logP4.25Chemaxon
logS-4.2ALOGPS
pKa (Strongest Basic)-4.9Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area35.53 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity87.14 m3·mol-1Chemaxon
Polarizability34.71 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
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-MSsplash10-052f-5090000000-d6f320ee61bb74c9eb39
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0pb9-0094000000-2c4e6eae84b2435a0e03
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-6090000000-ac49fefa1bda2c6dad97
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-307b1235c89f95e33835
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-3090000000-6f6acc46f2a7f6db81a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-751c810ced394961db30
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-05g0-1890000000-41429fb6d49de8e9f918
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]-172.24702
predicted
DeepCCS 1.0 (2019)
[M+H]+174.60501
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.77364
predicted
DeepCCS 1.0 (2019)

Drug created at October 21, 2016 00:38 / Updated at February 21, 2021 18:54