1-Phenylcyclohexylamine
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Identification
- Generic Name
- 1-Phenylcyclohexylamine
- DrugBank Accession Number
- DB01506
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental, Illicit
- Structure
- Weight
- Average: 175.2701
Monoisotopic: 175.136099549 - Chemical Formula
- C12H17N
- Synonyms
- Not Available
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
- 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
- Cyclohexylamines / Benzene and substituted derivatives / Organopnictogen compounds / Monoalkylamines / Hydrocarbon derivatives
- Substituents
- Aralkylamine / Aromatic homomonocyclic compound / Benzenoid / Cyclohexylamine / Hydrocarbon derivative / Monocyclic benzene moiety / Organopnictogen compound / Primary aliphatic amine / Primary amine
- Molecular Framework
- Aromatic homomonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- HBO2D49I2S
- CAS number
- 2201-24-3
- InChI Key
- RGZGRPPQZUQUCR-UHFFFAOYSA-N
- InChI
- InChI=1S/C12H17N/c13-12(9-5-2-6-10-12)11-7-3-1-4-8-11/h1,3-4,7-8H,2,5-6,9-10,13H2
- IUPAC Name
- 1-phenylcyclohexan-1-amine
- SMILES
- NC1(CCCCC1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 31862
- PubChem Substance
- 46506337
- ChemSpider
- 29546
- BindingDB
- 50210761
- ChEMBL
- CHEMBL253838
- ZINC
- ZINC000001718765
Clinical Trials
- Clinical Trials
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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 0.0573 mg/mL ALOGPS logP 2.87 ALOGPS logP 2.82 Chemaxon logS -3.5 ALOGPS pKa (Strongest Basic) 9.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 1 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 26.02 Å2 Chemaxon Rotatable Bond Count 1 Chemaxon Refractivity 55.44 m3·mol-1 Chemaxon Polarizability 20.69 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9958 Blood Brain Barrier + 0.9869 Caco-2 permeable + 0.6658 P-glycoprotein substrate Non-substrate 0.6556 P-glycoprotein inhibitor I Non-inhibitor 0.9258 P-glycoprotein inhibitor II Non-inhibitor 0.8354 Renal organic cation transporter Non-inhibitor 0.6785 CYP450 2C9 substrate Non-substrate 0.8091 CYP450 2D6 substrate Non-substrate 0.7339 CYP450 3A4 substrate Non-substrate 0.6677 CYP450 1A2 substrate Non-inhibitor 0.5708 CYP450 2C9 inhibitor Non-inhibitor 0.9263 CYP450 2D6 inhibitor Non-inhibitor 0.7531 CYP450 2C19 inhibitor Non-inhibitor 0.842 CYP450 3A4 inhibitor Non-inhibitor 0.9503 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5877 Ames test Non AMES toxic 0.7837 Carcinogenicity Non-carcinogens 0.8055 Biodegradation Not ready biodegradable 0.8767 Rat acute toxicity 3.0088 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9669 hERG inhibition (predictor II) Non-inhibitor 0.613
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0pb9-2900000000-addc8514fe02bbb0968b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-bbca998bd4e3c356a38a Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0a4i-0900000000-fbe54f20cac5688e7dc6 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-91f988a5798c9c451281 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-053r-9800000000-78625a993e8e63c1dc93 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-00di-0900000000-c7941eceff9a4356ed29 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-9200000000-bcdde5262e54c7ef844a 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]- 141.9969854 predictedDarkChem Lite v0.1.0 [M-H]- 138.22073 predictedDeepCCS 1.0 (2019) [M+H]+ 142.8800854 predictedDarkChem Lite v0.1.0 [M+H]+ 141.25162 predictedDeepCCS 1.0 (2019) [M+Na]+ 142.6420854 predictedDarkChem Lite v0.1.0 [M+Na]+ 150.68327 predictedDeepCCS 1.0 (2019)
Drug created at July 31, 2007 13:10 / Updated at June 12, 2020 16:51