(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine

Identification

Generic Name
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
DrugBank Accession Number
DB08071
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 259.4296
Monoisotopic: 259.229999933
Chemical Formula
C18H29N
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProbable L-lysine-epsilon aminotransferaseNot AvailableMycobacterium tuberculosis
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 aralkylamines. These are alkylamines in which the alkyl group is substituted at one carbon atom by an aromatic hydrocarbyl group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Aralkylamines
Alternative Parents
Piperidines / Benzene and substituted derivatives / Trialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Hydrocarbon derivative / Monocyclic benzene moiety / Organoheterocyclic compound / Organopnictogen compound / Piperidine / Tertiary aliphatic amine
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
UEEAJOUBQAEABH-JZXOWHBKSA-N
InChI
InChI=1S/C18H29N/c1-15(14-18-11-7-8-12-19(18)3)13-16(2)17-9-5-4-6-10-17/h4-6,9-10,15-16,18H,7-8,11-14H2,1-3H3/t15-,16+,18-/m0/s1
IUPAC Name
(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
SMILES
[H][C@](C)(C[C@@]([H])(C)C1=CC=CC=C1)C[C@]1([H])CCCCN1C

References

General References
Not Available
PubChem Compound
46937121
PubChem Substance
99444542
ChemSpider
25058145
ZINC
ZINC000053683354
PDBe Ligand
L18
PDB Entries
2jjg

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 Solubility0.000371 mg/mLALOGPS
logP5.34ALOGPS
logP5.02Chemaxon
logS-5.8ALOGPS
pKa (Strongest Basic)10.02Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count0Chemaxon
Polar Surface Area3.24 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity84.07 m3·mol-1Chemaxon
Polarizability32.42 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9787
Blood Brain Barrier+0.9904
Caco-2 permeable+0.868
P-glycoprotein substrateSubstrate0.6484
P-glycoprotein inhibitor IInhibitor0.6337
P-glycoprotein inhibitor IINon-inhibitor0.7775
Renal organic cation transporterInhibitor0.7837
CYP450 2C9 substrateNon-substrate0.8079
CYP450 2D6 substrateSubstrate0.7472
CYP450 3A4 substrateSubstrate0.591
CYP450 1A2 substrateNon-inhibitor0.5064
CYP450 2C9 inhibitorNon-inhibitor0.9224
CYP450 2D6 inhibitorInhibitor0.732
CYP450 2C19 inhibitorNon-inhibitor0.5391
CYP450 3A4 inhibitorNon-inhibitor0.9029
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9163
Ames testNon AMES toxic0.8033
CarcinogenicityNon-carcinogens0.9396
BiodegradationNot ready biodegradable0.9292
Rat acute toxicity2.5939 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5492
hERG inhibition (predictor II)Inhibitor0.7379
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-MSsplash10-0002-9520000000-1958360895ca0e8ca27e
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-1890000000-e13d0aff1622f50eb027
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-2df3d4580b2c2b71dbb4
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uds-2920000000-78c866d4a117a7dcf035
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0190000000-1d74976280870a907aa2
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a5l-9760000000-36935893811cb09d310d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-114m-6910000000-3e358d6c384cf2e645a0
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]-163.07774
predicted
DeepCCS 1.0 (2019)
[M+H]+165.46439
predicted
DeepCCS 1.0 (2019)
[M+Na]+172.68054
predicted
DeepCCS 1.0 (2019)

Targets

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Kind
Protein
Organism
Mycobacterium tuberculosis
Pharmacological action
Unknown
General Function
Not Available
Specific Function
L-lysine 6-transaminase activity
Gene Name
lat
Uniprot ID
P9WQ77
Uniprot Name
Probable L-lysine-epsilon aminotransferase
Molecular Weight
49011.57 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]

Drug created at September 15, 2010 21:28 / Updated at June 12, 2020 16:52