4-PIPERIDIN-4-YLBUTANAL

Identification

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Name
4-PIPERIDIN-4-YLBUTANAL
Accession Number
DB04654
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 155.2374
Monoisotopic: 155.131014171
Chemical Formula
C9H17NO
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
11840929
PubChem Substance
46507808
ChemSpider
10015434
HET
C1R
PDB Entries
2fww / 2fx4

Clinical Trials

Clinical Trials
Not Available

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)15.52ChemAxon
pKa (Strongest Basic)10.26ChemAxon
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Piperidine / Alpha-hydrogen aldehyde / Secondary aliphatic amine / Secondary amine / Azacycle / Aldehyde / Hydrocarbon derivative / Organic oxide / Organopnictogen compound / Organooxygen compound
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
piperidines, butanals (CHEBI:41263)

Targets

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. [PubMed:10592235]
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 on September 11, 2007 11:49 / Updated on September 02, 2019 18:03