Norcamphor

Identification

Name
Norcamphor
Accession Number
DB03540  (EXPT02311)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
Not Available
CAS number
Not Available
Weight
Average: 110.1537
Monoisotopic: 110.073164942
Chemical Formula
C7H10O
InChI Key
KPMKEVXVVHNIEY-NTSWFWBYSA-N
InChI
InChI=1S/C7H10O/c8-7-4-5-1-2-6(7)3-5/h5-6H,1-4H2/t5-,6+/m0/s1
IUPAC Name
(1R,4S)-bicyclo[2.2.1]heptan-2-one
SMILES
[H][C@]12CC[C@]([H])(C1)C(=O)C2

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

General References
Not Available
External Links
PubChem Compound
449588
PubChem Substance
46505439
ChemSpider
16743760
HET
NCM
Wikipedia
Norcamphor
PDB Entries
7cpp

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 Solubility8.51 mg/mLALOGPS
logP1.4ALOGPS
logP1.41ChemAxon
logS-1.1ALOGPS
pKa (Strongest Basic)-7.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area17.07 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity30.97 m3·mol-1ChemAxon
Polarizability12.19 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier+0.9702
Caco-2 permeable+0.7819
P-glycoprotein substrateNon-substrate0.8018
P-glycoprotein inhibitor INon-inhibitor0.8971
P-glycoprotein inhibitor IINon-inhibitor0.9832
Renal organic cation transporterNon-inhibitor0.7506
CYP450 2C9 substrateNon-substrate0.8506
CYP450 2D6 substrateNon-substrate0.8727
CYP450 3A4 substrateNon-substrate0.6618
CYP450 1A2 substrateNon-inhibitor0.8526
CYP450 2C9 inhibitorNon-inhibitor0.8871
CYP450 2D6 inhibitorNon-inhibitor0.9644
CYP450 2C19 inhibitorNon-inhibitor0.9255
CYP450 3A4 inhibitorNon-inhibitor0.9701
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9545
Ames testNon AMES toxic0.9046
CarcinogenicityNon-carcinogens0.899
BiodegradationReady biodegradable0.8487
Rat acute toxicity2.1325 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.736
hERG inhibition (predictor II)Non-inhibitor0.9367
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 bicyclic monoterpenoids. These are monoterpenoids containing exactly 2 rings, which are fused to each other.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Monoterpenoids
Direct Parent
Bicyclic monoterpenoids
Alternative Parents
Ketones / Organic oxides / Hydrocarbon derivatives
Substituents
Bicyclic monoterpenoid / Ketone / Organic oxygen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Carbonyl group / 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 05:36