Explore a selection of our essential drug information below, or:
Identification
- Generic Name
- 4-(2-aminoethyl)-2-cyclohexylphenol
- DrugBank Accession Number
- DB07345
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 4-(2-aminoethyl)-2-cyclohexylphenol (DB07345)
- Weight
- Average: 219.3226
Monoisotopic: 219.162314299 - Chemical Formula
- C14H21NO
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UBeta-secretase 1 Not Available Humans - 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 outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.- 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
- External Links
- PubChem Compound
- 24748051
- PubChem Substance
- 99443816
- ChemSpider
- 22376492
- BindingDB
- 50372980
- ChEMBL
- CHEMBL404150
- ZINC
- ZINC000024966463
- PDBe Ligand
- AED
- PDB Entries
- 3buh
Clinical Trials
- Clinical Trials
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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
Property Value Source Water Solubility 0.0451 mg/mL ALOGPS logP 3.34 ALOGPS logP 2.9 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 10.77 Chemaxon pKa (Strongest Basic) 9.76 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 46.25 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 67.46 m3·mol-1 Chemaxon Polarizability 26.34 Å3 Chemaxon Number of Rings 2 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9944 Blood Brain Barrier + 0.6711 Caco-2 permeable + 0.5345 P-glycoprotein substrate Substrate 0.5145 P-glycoprotein inhibitor I Non-inhibitor 0.9072 P-glycoprotein inhibitor II Inhibitor 0.5592 Renal organic cation transporter Non-inhibitor 0.5122 CYP450 2C9 substrate Non-substrate 0.8017 CYP450 2D6 substrate Non-substrate 0.604 CYP450 3A4 substrate Non-substrate 0.645 CYP450 1A2 substrate Non-inhibitor 0.5864 CYP450 2C9 inhibitor Non-inhibitor 0.7839 CYP450 2D6 inhibitor Non-inhibitor 0.5401 CYP450 2C19 inhibitor Non-inhibitor 0.7549 CYP450 3A4 inhibitor Non-inhibitor 0.5636 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.7269 Ames test Non AMES toxic 0.5831 Carcinogenicity Non-carcinogens 0.801 Biodegradation Not ready biodegradable 0.9396 Rat acute toxicity 2.3989 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5936 hERG inhibition (predictor II) Inhibitor 0.7747
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-003r-3900000000-0e4b32662c173e544c1b Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-0290000000-8e9621c76fba70f34eca Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-4a7ef79e60bd39d9e6b6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0fk9-1930000000-4352a2688b6786d4b12d Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-014i-0090000000-82049fc9acf41101331e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0zmi-0930000000-7d1ba9bd4b3955096869 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0gi0-3910000000-47e735fe4b3a4346543c Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 153.06972 predictedDeepCCS 1.0 (2019) [M+H]+ 155.42772 predictedDeepCCS 1.0 (2019) [M+Na]+ 161.89296 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General 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 (PubMed:10656250, PubMed:10677483, PubMed:20354142). Cleaves CHL1 (By similarity)
- Specific Function
- amyloid-beta binding
- Gene Name
- BACE1
- Uniprot ID
- P56817
- Uniprot Name
- Beta-secretase 1
- Molecular Weight
- 55763.33 Da
References
- 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