NAV

1-Phenylcyclohexylamine

Identification

Generic Name
1-Phenylcyclohexylamine
DrugBank Accession Number
DB01506
Background

Not Available

Type
Small Molecule
Groups
Experimental, Illicit
Structure
3D
Similar Structures
Weight
Average: 175.2701
Monoisotopic: 175.136099549
Chemical Formula
C12H17N
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
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
PubChem Compound
31862
PubChem Substance
46506337
ChemSpider
29546
BindingDB
50210761
ChEMBL
CHEMBL253838
ZINC
ZINC000001718765

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 Solubility0.0573 mg/mLALOGPS
logP2.87ALOGPS
logP2.82Chemaxon
logS-3.5ALOGPS
pKa (Strongest Basic)9.84Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count1Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area26.02 Å2Chemaxon
Rotatable Bond Count1Chemaxon
Refractivity55.44 m3·mol-1Chemaxon
Polarizability20.69 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleYesChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9958
Blood Brain Barrier+0.9869
Caco-2 permeable+0.6658
P-glycoprotein substrateNon-substrate0.6556
P-glycoprotein inhibitor INon-inhibitor0.9258
P-glycoprotein inhibitor IINon-inhibitor0.8354
Renal organic cation transporterNon-inhibitor0.6785
CYP450 2C9 substrateNon-substrate0.8091
CYP450 2D6 substrateNon-substrate0.7339
CYP450 3A4 substrateNon-substrate0.6677
CYP450 1A2 substrateNon-inhibitor0.5708
CYP450 2C9 inhibitorNon-inhibitor0.9263
CYP450 2D6 inhibitorNon-inhibitor0.7531
CYP450 2C19 inhibitorNon-inhibitor0.842
CYP450 3A4 inhibitorNon-inhibitor0.9503
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5877
Ames testNon AMES toxic0.7837
CarcinogenicityNon-carcinogens0.8055
BiodegradationNot ready biodegradable0.8767
Rat acute toxicity3.0088 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9669
hERG inhibition (predictor II)Non-inhibitor0.613
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-MSsplash10-0pb9-2900000000-addc8514fe02bbb0968b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-bbca998bd4e3c356a38a
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0900000000-fbe54f20cac5688e7dc6
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-91f988a5798c9c451281
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-053r-9800000000-78625a993e8e63c1dc93
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0900000000-c7941eceff9a4356ed29
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9200000000-bcdde5262e54c7ef844a
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]-141.9969854
predicted
DarkChem Lite v0.1.0
[M-H]-138.22073
predicted
DeepCCS 1.0 (2019)
[M+H]+142.8800854
predicted
DarkChem Lite v0.1.0
[M+H]+141.25162
predicted
DeepCCS 1.0 (2019)
[M+Na]+142.6420854
predicted
DarkChem Lite v0.1.0
[M+Na]+150.68327
predicted
DeepCCS 1.0 (2019)

Drug created at July 31, 2007 13:10 / Updated at June 12, 2020 16:51