NAV

(3s)-2,3,4,5-Tetrahydropyridin-3-Amine

Identification

Generic Name
(3s)-2,3,4,5-Tetrahydropyridin-3-Amine
DrugBank Accession Number
DB04504
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 98.1463
Monoisotopic: 98.08439833
Chemical Formula
C5H10N2
Synonyms
Not Available
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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

Drug Categories
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as tetrahydropyridines. These are derivatives of pyridine in which two double bonds in the pyridine moiety are reduced by adding four hydrogen atoms.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Hydropyridines
Direct Parent
Tetrahydropyridines
Alternative Parents
Propargyl-type 1,3-dipolar organic compounds / Azacyclic compounds / Organopnictogen compounds / Monoalkylamines / Imines / Hydrocarbon derivatives
Substituents
Aliphatic heteromonocyclic compound / Amine / Azacycle / Hydrocarbon derivative / Imine / Organic 1,3-dipolar compound / Organic nitrogen compound / Organonitrogen compound / Organopnictogen compound / Primary aliphatic amine
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SEECZTVWJNGUEJ-RXMQYKEDSA-N
InChI
InChI=1S/C5H10N2/c6-5-2-1-3-7-4-5/h3,5H,1-2,4,6H2/t5-/m1/s1
IUPAC Name
(3R)-2,3,4,5-tetrahydropyridin-3-amine
SMILES
[H][C@@]1(N)CCC=NC1

References

General References
Not Available
PubChem Compound
445281
PubChem Substance
46509089
ChemSpider
392965
ZINC
ZINC000022039222
PDBe Ligand
XBB

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 Solubility14.8 mg/mLALOGPS
logP-0.25ALOGPS
logP-0.66Chemaxon
logS-0.82ALOGPS
pKa (Strongest Basic)9.71Chemaxon
Physiological Charge2Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area38.38 Å2Chemaxon
Rotatable Bond Count0Chemaxon
Refractivity29.19 m3·mol-1Chemaxon
Polarizability10.97 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.908
Blood Brain Barrier+0.9296
Caco-2 permeable+0.6037
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9834
P-glycoprotein inhibitor IINon-inhibitor0.9751
Renal organic cation transporterInhibitor0.5581
CYP450 2C9 substrateNon-substrate0.9172
CYP450 2D6 substrateSubstrate0.5648
CYP450 3A4 substrateNon-substrate0.7842
CYP450 1A2 substrateNon-inhibitor0.7796
CYP450 2C9 inhibitorNon-inhibitor0.9545
CYP450 2D6 inhibitorNon-inhibitor0.8406
CYP450 2C19 inhibitorNon-inhibitor0.9606
CYP450 3A4 inhibitorNon-inhibitor0.9624
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9864
Ames testNon AMES toxic0.804
CarcinogenicityNon-carcinogens0.9089
BiodegradationNot ready biodegradable0.9696
Rat acute toxicity2.3368 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9244
hERG inhibition (predictor II)Non-inhibitor0.8955
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-MSsplash10-054o-9000000000-5c3ffca7605fa97432ef
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001j-9000000000-9a72546d87e323fa795e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-009a11c96ee9c776b993
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-9000000000-c1d4625d818c3c337a59
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-000x-9000000000-c8682ad06fe81cbc0108
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9000000000-e3bb5f3a0a23bb2b0f8b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0kal-9000000000-08f9d074a8ed177a9202
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]-121.124214
predicted
DeepCCS 1.0 (2019)
[M+H]+123.96219
predicted
DeepCCS 1.0 (2019)
[M+Na]+132.56831
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52