Identification
Name1-(adamantan-1-yl)-2-(1H-imidazol-1-yl)ethanone
Accession NumberDB07342
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
Categories
UNIINot Available
CAS numberNot Available
WeightAverage: 244.3321
Monoisotopic: 244.157563272
Chemical FormulaC15H20N2O
InChI KeyBBCQJSMDKDHVKG-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Heme oxygenase 1ProteinunknownNot AvailableHumanP09601 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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not 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
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as n-substituted imidazoles. These are heterocyclic compounds containing an imidazole ring substituted at position 1.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassImidazoles
Direct ParentN-substituted imidazoles
Alternative ParentsHeteroaromatic compounds / Ketones / Azacyclic compounds / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives
SubstituentsN-substituted imidazole / Heteroaromatic compound / Ketone / Azacycle / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available

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 activity of heme oxygenase is highest in the spleen, where senescent erythrocytes are sequestrated and destroyed. Exhibits cytoprotective effects since excess of free heme sensitizes cells to undergo a...
Gene Name:
HMOX1
Uniprot ID:
P09601
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 June 11, 2017 21:07