Adamantane
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Identification
- Generic Name
- Adamantane
- DrugBank Accession Number
- DB03627
- Background
A tricyclo bridged hydrocarbon. [PubChem]
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 136.234
Monoisotopic: 136.125200512 - Chemical Formula
- C10H16
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
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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 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
- Affected organisms
- 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 / 6uab
Clinical Trials
- Clinical Trials
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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 splash10-000i-0900000000-0b5e4a3ac31f646a528c Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-32bfa268614bcd6c4f81 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-a013b4ae27f975ab5621 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-a013b4ae27f975ab5621 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-32bfa268614bcd6c4f81 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-32bfa268614bcd6c4f81 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-000i-0900000000-a013b4ae27f975ab5621 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 134.48033 predictedDeepCCS 1.0 (2019) [M+H]+ 136.9633 predictedDeepCCS 1.0 (2019) [M+Na]+ 145.67667 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsCamphor 5-monooxygenase
- Kind
- Protein
- Organism
- Pseudomonas putida
- Pharmacological action
- Unknown
- General Function
- Involved in a camphor oxidation system.
- Specific Function
- camphor 5-monooxygenase activity
- Gene Name
- camC
- Uniprot ID
- P00183
- Uniprot Name
- Camphor 5-monooxygenase
- Molecular Weight
- 46668.8 Da
References
Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52