1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone

Identification

Name
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
Accession Number
DB07342
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 244.3321
Monoisotopic: 244.157563272
Chemical Formula
C15H20N2O
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
1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethan-1-one
SMILES
[H]C12CC3([H])CC([H])(C1)CC(C2)(C3)C(=O)CN1C=CN=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeme oxygenase 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
20541332
PubChem Substance
99443813
ChemSpider
26326081
HET
AD8
PDB Entries
3czy

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 Solubility0.262 mg/mLALOGPS
logP2.79ALOGPS
logP2.49ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)17.92ChemAxon
pKa (Strongest Basic)6.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area34.89 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.29 m3·mol-1ChemAxon
Polarizability26.9 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.993
Blood Brain Barrier+0.9893
Caco-2 permeable+0.5284
P-glycoprotein substrateSubstrate0.5639
P-glycoprotein inhibitor INon-inhibitor0.5943
P-glycoprotein inhibitor IIInhibitor0.9157
Renal organic cation transporterInhibitor0.5789
CYP450 2C9 substrateNon-substrate0.8479
CYP450 2D6 substrateNon-substrate0.7432
CYP450 3A4 substrateNon-substrate0.6004
CYP450 1A2 substrateNon-inhibitor0.5434
CYP450 2C9 inhibitorInhibitor0.6233
CYP450 2D6 inhibitorInhibitor0.5
CYP450 2C19 inhibitorInhibitor0.6022
CYP450 3A4 inhibitorInhibitor0.7186
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9667
Ames testNon AMES toxic0.5546
CarcinogenicityNon-carcinogens0.8895
BiodegradationNot ready biodegradable0.9915
Rat acute toxicity2.2468 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7379
hERG inhibition (predictor II)Inhibitor0.5783
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

Classification
Not classified

Targets

Kind
Protein
Organism
Human
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
  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 November 09, 2017 04:11