Adamantane

Identification

Name
Adamantane
Accession Number
DB03627  (EXPT00433)
Type
Small Molecule
Groups
Experimental
Description

A tricyclo bridged hydrocarbon. [PubChem]

Structure
Thumb
Synonyms
Not Available
Categories
UNII
PJY633525U
CAS number
Not Available
Weight
Average: 136.234
Monoisotopic: 136.125200512
Chemical Formula
C10H16
InChI Key
ORILYTVJVMAKLC-YNFQOJQRSA-N
InChI
InChI=1S/C10H16/c1-7-2-9-4-8(1)5-10(3-7)6-9/h7-10H,1-6H2/t7-,8+,9-,10+
IUPAC Name
adamantane
SMILES
C1C2CC3CC1CC(C2)C3

Pharmacology

Indication
Not Available
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
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

Synthesis Reference

George A. Kraus, "Method for the synthesis of adamantane amines." U.S. Patent US5599998, issued December, 1972.

US5599998
General References
Not Available
External Links
PubChem Compound
9238
PubChem Substance
46507181
ChemSpider
16743817
ChEBI
40519
HET
ADM
Wikipedia
Adamantane
PDB Entries
3cp4 / 4cpp / 4lkl

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 Solubility0.00491 mg/mLALOGPS
logP4.22ALOGPS
logP2.89ChemAxon
logS-4.4ALOGPS
Physiological Charge0ChemAxon
Hydrogen Acceptor Count0ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area0 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity42.2 m3·mol-1ChemAxon
Polarizability16.61 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9969
Blood Brain Barrier+0.9709
Caco-2 permeable+0.7783
P-glycoprotein substrateNon-substrate0.8026
P-glycoprotein inhibitor INon-inhibitor0.9271
P-glycoprotein inhibitor IINon-inhibitor0.8618
Renal organic cation transporterNon-inhibitor0.8021
CYP450 2C9 substrateNon-substrate0.8386
CYP450 2D6 substrateNon-substrate0.8502
CYP450 3A4 substrateNon-substrate0.7747
CYP450 1A2 substrateNon-inhibitor0.6933
CYP450 2C9 inhibitorNon-inhibitor0.9222
CYP450 2D6 inhibitorNon-inhibitor0.9535
CYP450 2C19 inhibitorNon-inhibitor0.9127
CYP450 3A4 inhibitorNon-inhibitor0.9495
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6232
Ames testNon AMES toxic0.5602
CarcinogenicityNon-carcinogens0.7118
BiodegradationNot ready biodegradable0.8571
Rat acute toxicity1.5312 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9174
hERG inhibition (predictor II)Non-inhibitor0.9207
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

Description
This compound belongs to the class of organic compounds known as polycyclic hydrocarbons. These are polycyclic organic compounds made up only of carbon and hydrogen atoms.
Kingdom
Organic compounds
Super Class
Hydrocarbons
Class
Polycyclic hydrocarbons
Sub Class
Not Available
Direct Parent
Polycyclic hydrocarbons
Alternative Parents
Saturated hydrocarbons
Substituents
Polycyclic hydrocarbon / Saturated hydrocarbon / Aliphatic homopolycyclic compound
Molecular Framework
Aliphatic homopolycyclic compounds
External Descriptors
Not Available

Targets

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 07:24 / Updated on November 02, 2018 05:38