NAV

4-(2-aminoethyl)-2-cyclohexylphenol

Identification

Generic Name
4-(2-aminoethyl)-2-cyclohexylphenol
DrugBank Accession Number
DB07345
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 219.3226
Monoisotopic: 219.162314299
Chemical Formula
C14H21NO
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not AvailableHumans
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 outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
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 cyclohexylphenols. These are compounds containing a cyclohexane lined to a phenol group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Cyclohexylphenols
Direct Parent
Cyclohexylphenols
Alternative Parents
Phenethylamines / 2-arylethylamines / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-arylethylamine / Amine / Aralkylamine / Aromatic homomonocyclic compound / Cyclohexylphenol / Hydrocarbon derivative / Organic nitrogen compound / Organic oxygen compound / Organonitrogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
DOCCSEDGBYCYLS-UHFFFAOYSA-N
InChI
InChI=1S/C14H21NO/c15-9-8-11-6-7-14(16)13(10-11)12-4-2-1-3-5-12/h6-7,10,12,16H,1-5,8-9,15H2
IUPAC Name
4-(2-aminoethyl)-2-cyclohexylphenol
SMILES
NCCC1=CC=C(O)C(=C1)C1CCCCC1

References

General References
Not Available
PubChem Compound
24748051
PubChem Substance
99443816
ChemSpider
22376492
BindingDB
50372980
ChEMBL
CHEMBL404150
ZINC
ZINC000024966463
PDBe Ligand
AED
PDB Entries
3buh

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 Solubility0.0451 mg/mLALOGPS
logP3.34ALOGPS
logP2.9Chemaxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.77Chemaxon
pKa (Strongest Basic)9.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area46.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity67.46 m3·mol-1Chemaxon
Polarizability26.34 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9944
Blood Brain Barrier+0.6711
Caco-2 permeable+0.5345
P-glycoprotein substrateSubstrate0.5145
P-glycoprotein inhibitor INon-inhibitor0.9072
P-glycoprotein inhibitor IIInhibitor0.5592
Renal organic cation transporterNon-inhibitor0.5122
CYP450 2C9 substrateNon-substrate0.8017
CYP450 2D6 substrateNon-substrate0.604
CYP450 3A4 substrateNon-substrate0.645
CYP450 1A2 substrateNon-inhibitor0.5864
CYP450 2C9 inhibitorNon-inhibitor0.7839
CYP450 2D6 inhibitorNon-inhibitor0.5401
CYP450 2C19 inhibitorNon-inhibitor0.7549
CYP450 3A4 inhibitorNon-inhibitor0.5636
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7269
Ames testNon AMES toxic0.5831
CarcinogenicityNon-carcinogens0.801
BiodegradationNot ready biodegradable0.9396
Rat acute toxicity2.3989 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5936
hERG inhibition (predictor II)Inhibitor0.7747
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-MSsplash10-003r-3900000000-0e4b32662c173e544c1b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0290000000-8e9621c76fba70f34eca
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-4a7ef79e60bd39d9e6b6
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-1930000000-4352a2688b6786d4b12d
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-0090000000-82049fc9acf41101331e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0zmi-0930000000-7d1ba9bd4b3955096869
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0gi0-3910000000-47e735fe4b3a4346543c
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]-153.06972
predicted
DeepCCS 1.0 (2019)
[M+H]+155.42772
predicted
DeepCCS 1.0 (2019)
[M+Na]+161.89296
predicted
DeepCCS 1.0 (2019)

Targets

Build, predict & validate machine-learning models
Use our structured and evidence-based datasets to unlock new
insights and accelerate drug research.
Learn more
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
Learn more
Details1. Beta-secretase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Peptidase activity
Specific Function
Responsible for the proteolytic processing of the amyloid precursor protein (APP). Cleaves at the N-terminus of the A-beta peptide sequence, between residues 671 and 672 of APP, leads to the genera...
Gene Name
BACE1
Uniprot ID
P56817
Uniprot Name
Beta-secretase 1
Molecular Weight
55710.28 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 21:20 / Updated at June 12, 2020 16:52