NAV

4-PIPERIDIN-4-YLBUTANAL

Identification

Generic Name
4-PIPERIDIN-4-YLBUTANAL
DrugBank Accession Number
DB04654
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 155.2374
Monoisotopic: 155.131014171
Chemical Formula
C9H17NO
Synonyms
Not Available
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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
TargetActionsOrganism
UTrypsin-1Not AvailableHumans
UTryptase beta-2Not AvailableHumans
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as piperidines. These are compounds containing a piperidine ring, which is a saturated aliphatic six-member ring with one nitrogen atom and five carbon atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Piperidines
Sub Class
Not Available
Direct Parent
Piperidines
Alternative Parents
Alpha-hydrogen aldehydes / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives
Substituents
Aldehyde / Aliphatic heteromonocyclic compound / Alpha-hydrogen aldehyde / Amine / Azacycle / Carbonyl group / Hydrocarbon derivative / Organic nitrogen compound / Organic oxide / Organic oxygen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
piperidines, butanals (CHEBI:41263)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HADYAKDSDIXWOF-UHFFFAOYSA-N
InChI
InChI=1S/C9H17NO/c11-8-2-1-3-9-4-6-10-7-5-9/h8-10H,1-7H2
IUPAC Name
4-(piperidin-4-yl)butanal
SMILES
O=CCCCC1CCNCC1

References

General References
Not Available
PubChem Compound
11840929
PubChem Substance
46507808
ChemSpider
10015434
ZINC
ZINC000012504451
PDBe Ligand
C1R
PDB Entries
2fww / 2fx4

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

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

Properties

State
Solid
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility1.98 mg/mLALOGPS
logP1.75ALOGPS
logP0.8Chemaxon
logS-1.9ALOGPS
pKa (Strongest Acidic)17.91Chemaxon
pKa (Strongest Basic)10.34Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area29.1 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity45.93 m3·mol-1Chemaxon
Polarizability18.49 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9684
Blood Brain Barrier+0.9741
Caco-2 permeable+0.6774
P-glycoprotein substrateSubstrate0.5544
P-glycoprotein inhibitor INon-inhibitor0.9441
P-glycoprotein inhibitor IINon-inhibitor0.961
Renal organic cation transporterInhibitor0.5687
CYP450 2C9 substrateNon-substrate0.8837
CYP450 2D6 substrateNon-substrate0.6061
CYP450 3A4 substrateNon-substrate0.7771
CYP450 1A2 substrateNon-inhibitor0.5474
CYP450 2C9 inhibitorNon-inhibitor0.9363
CYP450 2D6 inhibitorNon-inhibitor0.831
CYP450 2C19 inhibitorNon-inhibitor0.9333
CYP450 3A4 inhibitorNon-inhibitor0.9539
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.951
Ames testNon AMES toxic0.8605
CarcinogenicityNon-carcinogens0.9094
BiodegradationNot ready biodegradable0.6113
Rat acute toxicity2.0052 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.698
hERG inhibition (predictor II)Non-inhibitor0.8174
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-9200000000-1cff28a6c5cf92bdd545
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-2900000000-2426fcaa7b3ed6a232d8
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-30fd2a8e8a8077030648
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0900000000-96b851ec7b31f83df909
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0bvi-6900000000-6ab830bfaa02a54274a3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9300000000-7491e860f66f958508d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9300000000-d7e45c84f6a4176c6789
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]-137.61485
predicted
DeepCCS 1.0 (2019)
[M+H]+139.94592
predicted
DeepCCS 1.0 (2019)
[M+Na]+148.69131
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Trypsin-1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type endopeptidase activity
Specific Function
Has activity against the synthetic substrates Boc-Phe-Ser-Arg-Mec, Boc-Leu-Thr-Arg-Mec, Boc-Gln-Ala-Arg-Mec and Boc-Val-Pro-Arg-Mec. The single-chain form is more active than the two-chain form aga...
Gene Name
PRSS1
Uniprot ID
P07477
Uniprot Name
Trypsin-1
Molecular Weight
26557.88 Da
References
  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Details2. Tryptase beta-2
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Serine-type peptidase activity
Specific Function
Tryptase is the major neutral protease present in mast cells and is secreted upon the coupled activation-degranulation response of this cell type. May play a role in innate immunity.
Gene Name
TPSB2
Uniprot ID
P20231
Uniprot Name
Tryptase beta-2
Molecular Weight
30514.93 Da

Drug created at September 11, 2007 17:49 / Updated at June 12, 2020 16:52