Identification
- Generic Name
- 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
- DrugBank Accession Number
- DB07342
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for 1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone (DB07342)
- Weight
- Average: 244.3321
Monoisotopic: 244.157563272 - Chemical Formula
- C15H20N2O
- 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
Avoid life-threatening adverse drug eventsImprove clinical decision support with information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support.- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UHeme oxygenase 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.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
- Classification
- Not classified
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BBCQJSMDKDHVKG-BVMXXOESSA-N
- InChI
- InChI=1S/C15H20N2O/c18-14(9-17-2-1-16-10-17)15-6-11-3-12(7-15)5-13(4-11)8-15/h1-2,10-13H,3-9H2/t11-,12+,13-,15-
- IUPAC Name
- 2-(1H-imidazol-1-yl)-1-[(3R,5S,7s)-adamantan-1-yl]ethan-1-one
- SMILES
- [H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)CN1C=CN=C1
References
- General References
- Not Available
- External Links
- PDB Entries
- 3czy
Clinical Trials
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 0.262 mg/mL ALOGPS logP 2.79 ALOGPS logP 2.49 Chemaxon logS -3 ALOGPS pKa (Strongest Acidic) 17.92 Chemaxon pKa (Strongest Basic) 6.73 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 2 Chemaxon Hydrogen Donor Count 0 Chemaxon Polar Surface Area 34.89 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 69.29 m3·mol-1 Chemaxon Polarizability 26.9 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule Yes Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.993 Blood Brain Barrier + 0.9893 Caco-2 permeable + 0.5284 P-glycoprotein substrate Substrate 0.5639 P-glycoprotein inhibitor I Non-inhibitor 0.5943 P-glycoprotein inhibitor II Inhibitor 0.9157 Renal organic cation transporter Inhibitor 0.5789 CYP450 2C9 substrate Non-substrate 0.8479 CYP450 2D6 substrate Non-substrate 0.7432 CYP450 3A4 substrate Non-substrate 0.6004 CYP450 1A2 substrate Non-inhibitor 0.5434 CYP450 2C9 inhibitor Inhibitor 0.6233 CYP450 2D6 inhibitor Inhibitor 0.5 CYP450 2C19 inhibitor Inhibitor 0.6022 CYP450 3A4 inhibitor Inhibitor 0.7186 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9667 Ames test Non AMES toxic 0.5546 Carcinogenicity Non-carcinogens 0.8895 Biodegradation Not ready biodegradable 0.9915 Rat acute toxicity 2.2468 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7379 hERG inhibition (predictor II) Inhibitor 0.5783
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Signal transducer activity
- Specific Function
- Heme oxygenase cleaves the heme ring at the alpha methene bridge to form biliverdin. Biliverdin is subsequently converted to bilirubin by biliverdin reductase. Under physiological conditions, the a...
- Gene Name
- HMOX1
- Uniprot ID
- P09601
- Uniprot Name
- Heme oxygenase 1
- Molecular Weight
- 32818.345 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