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Identification
Name5-Exo-Hydroxycamphor
Accession NumberDB02817  (EXPT00826)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 168.2328
Monoisotopic: 168.115029756
Chemical FormulaC10H16O2
InChI KeyDJQYBVLXBVJHMU-PJKMHFRUSA-N
InChI
InChI=1S/C10H16O2/c1-9(2)6-4-8(12)10(9,3)5-7(6)11/h6-7,11H,4-5H2,1-3H3/t6-,7+,10-/m0/s1
IUPAC Name
(1R,4R,5R)-5-hydroxy-1,7,7-trimethylbicyclo[2.2.1]heptan-2-one
SMILES
[H][C@@]1(O)C[C@@]2(C)C(=O)C[C@]1([H])C2(C)C
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassLipids
ClassPrenol Lipids
SubclassMonoterpenes
Direct parentBicyclic Monoterpenes
Alternative parentsCyclohexanones; Cyclohexanols; Cyclic Alcohols and Derivatives; Polyamines
Substituentscyclohexanol; cyclohexanone; cyclic alcohol; secondary alcohol; ketone; polyamine; alcohol; carbonyl group
Classification descriptionThis compound belongs to the bicyclic monoterpenes. These are monoterpenes containing exactly 2 rings, which are fused to each other.
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
Property Value Probability
Human Intestinal Absorption + 1.0
Blood Brain Barrier + 0.9437
Caco-2 permeable + 0.7749
P-glycoprotein substrate Non-substrate 0.5577
P-glycoprotein inhibitor I Non-inhibitor 0.5766
P-glycoprotein inhibitor II Non-inhibitor 0.9543
Renal organic cation transporter Non-inhibitor 0.9115
CYP450 2C9 substrate Non-substrate 0.8277
CYP450 2D6 substrate Non-substrate 0.8615
CYP450 3A4 substrate Substrate 0.6228
CYP450 1A2 substrate Non-inhibitor 0.885
CYP450 2C9 substrate Non-inhibitor 0.9102
CYP450 2D6 substrate Non-inhibitor 0.9637
CYP450 2C19 substrate Non-inhibitor 0.9335
CYP450 3A4 substrate Non-inhibitor 0.891
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9868
Ames test Non AMES toxic 0.6871
Carcinogenicity Non-carcinogens 0.8162
Biodegradation Not ready biodegradable 0.694
Rat acute toxicity 2.2354 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9794
hERG inhibition (predictor II) Non-inhibitor 0.8465
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility12.4ALOGPS
logP1.12ALOGPS
logP1.24ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)14.88ChemAxon
pKa (Strongest Basic)-2.9ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area37.3 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity46.08 m3·mol-1ChemAxon
Polarizability18.62 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC03448
PubChem Compound447414
PubChem Substance46504596
ChemSpider394528
ChEBI15398
ChEMBL
HETCAH
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Camphor 5-monooxygenase

Kind: protein

Organism: Pseudomonas putida

Pharmacological action: unknown

Components

Name UniProt ID Details
Camphor 5-monooxygenase P00183 Details

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
  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
  3. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19