4-(2-aminoethyl)-2-cyclohexylphenol

Identification

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Name
4-(2-aminoethyl)-2-cyclohexylphenol
Accession Number
DB07345
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 219.3226
Monoisotopic: 219.162314299
Chemical Formula
C14H21NO
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

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24748051
PubChem Substance
99443816
ChemSpider
22376492
BindingDB
50372980
ChEMBL
CHEMBL404150
HET
AED
PDB Entries
3buh

Clinical Trials

Clinical Trials
Not Available

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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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
Cyclohexylphenol / Phenethylamine / 2-arylethylamine / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Aralkylamine / Amine / Hydrocarbon derivative / Primary amine / Organopnictogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:20 / Updated on June 04, 2019 06:39