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Adamantane
Identification
- Name
- Adamantane
- Accession Number
- DB03627
- Description
A tricyclo bridged hydrocarbon. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for Adamantane (DB03627)
- Weight
- Average: 136.234
Monoisotopic: 136.125200512 - Chemical Formula
- C10H16
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UCamphor 5-monooxygenase Not Available Pseudomonas 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
Learn about our commercial Adverse Effects data.
Learn More- Toxicity
- Not Available
- Affected organisms
- 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
Products
Categories
- Drug Categories
- Chemical TaxonomyProvided by Classyfire
- 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
- Aliphatic homopolycyclic compound / Polycyclic hydrocarbon / Saturated hydrocarbon
- Molecular Framework
- Aliphatic homopolycyclic compounds
- External Descriptors
- Not Available
Chemical Identifiers
- UNII
- PJY633525U
- CAS number
- Not Available
- 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
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
- PDB Entries
- 3cp4 / 4cpp / 4lkl
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 0.00491 mg/mL ALOGPS logP 4.22 ALOGPS logP 2.89 ChemAxon logS -4.4 ALOGPS Physiological Charge 0 ChemAxon Hydrogen Acceptor Count 0 ChemAxon Hydrogen Donor Count 0 ChemAxon Polar Surface Area 0 Å2 ChemAxon Rotatable Bond Count 0 ChemAxon Refractivity 42.2 m3·mol-1 ChemAxon Polarizability 16.61 Å3 ChemAxon Number of Rings 3 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter No ChemAxon Veber's Rule Yes ChemAxon MDDR-like Rule No ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9969 Blood Brain Barrier + 0.9709 Caco-2 permeable + 0.7783 P-glycoprotein substrate Non-substrate 0.8026 P-glycoprotein inhibitor I Non-inhibitor 0.9271 P-glycoprotein inhibitor II Non-inhibitor 0.8618 Renal organic cation transporter Non-inhibitor 0.8021 CYP450 2C9 substrate Non-substrate 0.8386 CYP450 2D6 substrate Non-substrate 0.8502 CYP450 3A4 substrate Non-substrate 0.7747 CYP450 1A2 substrate Non-inhibitor 0.6933 CYP450 2C9 inhibitor Non-inhibitor 0.9222 CYP450 2D6 inhibitor Non-inhibitor 0.9535 CYP450 2C19 inhibitor Non-inhibitor 0.9127 CYP450 3A4 inhibitor Non-inhibitor 0.9495 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6232 Ames test Non AMES toxic 0.5602 Carcinogenicity Non-carcinogens 0.7118 Biodegradation Not ready biodegradable 0.8571 Rat acute toxicity 1.5312 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9174 hERG inhibition (predictor II) Non-inhibitor 0.9207
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
- 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
- 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]
- 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 June 12, 2020 10:52
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