4-(2-aminoethyl)-2-ethylphenol

Identification

Name
4-(2-aminoethyl)-2-ethylphenol
Accession Number
DB07346
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: 165.2322
Monoisotopic: 165.115364107
Chemical Formula
C10H15NO
InChI Key
LDAFQVRTSOETPE-UHFFFAOYSA-N
InChI
InChI=1S/C10H15NO/c1-2-9-7-8(5-6-11)3-4-10(9)12/h3-4,7,12H,2,5-6,11H2,1H3
IUPAC Name
4-(2-aminoethyl)-2-ethylphenol
SMILES
CCC1=CC(CCN)=CC=C1O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-secretase 1Not AvailableHuman
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
24748050
PubChem Substance
99443817
ChemSpider
22376493
BindingDB
50372983
ChEMBL
CHEMBL255750
HET
AEH
PDB Entries
3bug

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 Solubility2.12 mg/mLALOGPS
logP0.99ALOGPS
logP1.71ChemAxon
logS-1.9ALOGPS
pKa (Strongest Acidic)10.64ChemAxon
pKa (Strongest Basic)9.74ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area46.25 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity50.91 m3·mol-1ChemAxon
Polarizability19.28 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier-0.6041
Caco-2 permeable+0.6316
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.9396
P-glycoprotein inhibitor IINon-inhibitor0.9245
Renal organic cation transporterNon-inhibitor0.68
CYP450 2C9 substrateNon-substrate0.847
CYP450 2D6 substrateSubstrate0.5505
CYP450 3A4 substrateNon-substrate0.6981
CYP450 1A2 substrateNon-inhibitor0.6562
CYP450 2C9 inhibitorNon-inhibitor0.8824
CYP450 2D6 inhibitorNon-inhibitor0.7081
CYP450 2C19 inhibitorNon-inhibitor0.8647
CYP450 3A4 inhibitorNon-inhibitor0.8439
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7489
Ames testNon AMES toxic0.5885
CarcinogenicityNon-carcinogens0.7929
BiodegradationNot ready biodegradable0.5186
Rat acute toxicity2.3563 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5594
hERG inhibition (predictor II)Non-inhibitor0.6114
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 phenethylamines. These are compounds containing a phenethylamine moiety, which consists of a phenyl group substituted at the second position by an ethan-1-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Phenethylamines
Alternative Parents
2-arylethylamines / Aralkylamines / 1-hydroxy-2-unsubstituted benzenoids / Organopnictogen compounds / Organooxygen compounds / Monoalkylamines / Hydrocarbon derivatives
Substituents
Phenethylamine / 2-arylethylamine / 1-hydroxy-2-unsubstituted benzenoid / Aralkylamine / Phenol / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Hydrocarbon derivative / Primary amine
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
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 December 01, 2017 15:49