Adamantanone

Identification

Generic Name
Adamantanone
DrugBank Accession Number
DB02125
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 150.2176
Monoisotopic: 150.10446507
Chemical Formula
C10H14O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCamphor 5-monooxygenaseNot AvailablePseudomonas putida
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
Medicalerrors
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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
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as adamantanones. These are organic compounds containing a ketone group is attached to the adamantane (tricyclo[3.3.1.1]decane) ring.
Kingdom
Organic compounds
Super Class
Organic oxygen compounds
Class
Organooxygen compounds
Sub Class
Carbonyl compounds
Direct Parent
Adamantanones
Alternative Parents
Organic oxides / Hydrocarbon derivatives
Substituents
Adamantanone / Aliphatic homopolycyclic compound / Hydrocarbon derivative / Organic oxide
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
UI7W503L08
CAS number
700-58-3
InChI Key
IYKFYARMMIESOX-SPJNRGJMSA-N
InChI
InChI=1S/C10H14O/c11-10-8-2-6-1-7(4-8)5-9(10)3-6/h6-9H,1-5H2/t6-,7+,8-,9+
IUPAC Name
(1r,3r,5r,7r)-adamantan-2-one
SMILES
O=C1[C@H]2C[C@@H]3C[C@@H](C[C@H]1C3)C2

References

Synthesis Reference

Kiyoshi Otsuka, "Process for producing adamantanol and adamantanone." U.S. Patent US20040199022, issued October 07, 2004.

US20040199022
General References
Not Available
PubChem Compound
64151
PubChem Substance
46505277
ChemSpider
16743818
ChEBI
22234
PDBe Ligand
ADO
Wikipedia
Adamantanone
PDB Entries
5cpp

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage Forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
PropertyValueSource
melting point (°C)270 °CNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.335 mg/mLALOGPS
logP3.09ALOGPS
logP2.22ChemAxon
logS-2.6ALOGPS
pKa (Strongest Basic)-7.5ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.89 m3·mol-1ChemAxon
Polarizability16.73 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9667
Caco-2 permeable+0.8493
P-glycoprotein substrateNon-substrate0.7649
P-glycoprotein inhibitor INon-inhibitor0.8305
P-glycoprotein inhibitor IINon-inhibitor0.828
Renal organic cation transporterNon-inhibitor0.7764
CYP450 2C9 substrateNon-substrate0.8209
CYP450 2D6 substrateNon-substrate0.8979
CYP450 3A4 substrateNon-substrate0.7003
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.9003
CYP450 2D6 inhibitorNon-inhibitor0.9391
CYP450 2C19 inhibitorNon-inhibitor0.8744
CYP450 3A4 inhibitorNon-inhibitor0.9454
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8051
Ames testNon AMES toxic0.6418
CarcinogenicityNon-carcinogens0.8819
BiodegradationNot ready biodegradable0.8223
Rat acute toxicity2.3353 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8855
hERG inhibition (predictor II)Non-inhibitor0.9305
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

Targets

Drugtargets
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Kind
Protein
Organism
Pseudomonas putida
Pharmacological action
Unknown
General Function
Iron ion binding
Specific Function
Involved in a camphor oxidation system.
Gene Name
camC
Uniprot ID
P00183
Uniprot Name
Camphor 5-monooxygenase
Molecular Weight
46668.8 Da
References
  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. [PubMed:17139284]
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. [PubMed:17016423]

Drug created on June 13, 2005 13:24 / Updated on June 12, 2020 16:52