(2S)-1-methyl-2-[(2S,4R)-2-methyl-4-phenylpentyl]piperidine
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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
Target Actions Organism UProbable L-lysine-epsilon aminotransferase Not Available Mycobacterium 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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
- External Links
- PubChem Compound
- 46937121
- PubChem Substance
- 99444542
- ChemSpider
- 25058145
- ZINC
- ZINC000053683354
- PDBe Ligand
- L18
- PDB Entries
- 2jjg
Clinical Trials
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
Property Value Source Water Solubility 0.000371 mg/mL ALOGPS logP 5.34 ALOGPS logP 5.02 Chemaxon logS -5.8 ALOGPS pKa (Strongest Basic) 10.02 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 3.24 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 84.07 m3·mol-1 Chemaxon Polarizability 32.42 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five No Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9787 Blood Brain Barrier + 0.9904 Caco-2 permeable + 0.868 P-glycoprotein substrate Substrate 0.6484 P-glycoprotein inhibitor I Inhibitor 0.6337 P-glycoprotein inhibitor II Non-inhibitor 0.7775 Renal organic cation transporter Inhibitor 0.7837 CYP450 2C9 substrate Non-substrate 0.8079 CYP450 2D6 substrate Substrate 0.7472 CYP450 3A4 substrate Substrate 0.591 CYP450 1A2 substrate Non-inhibitor 0.5064 CYP450 2C9 inhibitor Non-inhibitor 0.9224 CYP450 2D6 inhibitor Inhibitor 0.732 CYP450 2C19 inhibitor Non-inhibitor 0.5391 CYP450 3A4 inhibitor Non-inhibitor 0.9029 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9163 Ames test Non AMES toxic 0.8033 Carcinogenicity Non-carcinogens 0.9396 Biodegradation Not ready biodegradable 0.9292 Rat acute toxicity 2.5939 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5492 hERG inhibition (predictor II) Inhibitor 0.7379
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0002-9520000000-1958360895ca0e8ca27e Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-03di-1890000000-e13d0aff1622f50eb027 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0090000000-2df3d4580b2c2b71dbb4 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0uds-2920000000-78c866d4a117a7dcf035 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0a4i-0190000000-1d74976280870a907aa2 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0a5l-9760000000-36935893811cb09d310d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-114m-6910000000-3e358d6c384cf2e645a0 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 163.07774 predictedDeepCCS 1.0 (2019) [M+H]+ 165.46439 predictedDeepCCS 1.0 (2019) [M+Na]+ 172.68054 predictedDeepCCS 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
- 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