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Identification
Name4-(2-aminoethyl)-2-ethylphenol
Accession NumberDB07346
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 165.2322
Monoisotopic: 165.115364107
Chemical FormulaC10H15NO
InChI KeyLDAFQVRTSOETPE-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Beta-secretase 1ProteinunknownNot AvailableHumanP56817 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentPhenethylamines
Alternative Parents
Substituents
  • Phenethylamine
  • Aralkylamine
  • Phenol
  • Hydrocarbon derivative
  • Primary amine
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot 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 generation and extracellular release of beta-cleaved soluble APP, and a corresponding cell-associated C-terminal fragment which is later released by gamma-secretase.
Gene Name:
BACE1
Uniprot ID:
P56817
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 ]
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Drug created on September 15, 2010 15:20 / Updated on August 17, 2016 12:24