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Identification
NameDecane
Accession NumberDB02826  (EXPT01090)
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number124-18-5
WeightAverage: 142.2817
Monoisotopic: 142.172150704
Chemical FormulaC10H22
InChI KeyInChIKey=DIOQZVSQGTUSAI-UHFFFAOYSA-N
InChI
InChI=1S/C10H22/c1-3-5-7-9-10-8-6-4-2/h3-10H2,1-2H3
IUPAC Name
decane
SMILES
CCCCCCCCCC
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganonitrogen Compounds
ClassAmines
SubclassPolyamines
Direct parentPolyamines
Alternative parentsAcyclic Alkanes
Substituentsacyclic alkane; hydrocarbon
Classification descriptionThis compound belongs to the polyamines. These are compounds containing more than one amine group.
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 + 0.9921
Blood Brain Barrier + 0.9821
Caco-2 permeable + 0.8284
P-glycoprotein substrate Non-substrate 0.6915
P-glycoprotein inhibitor I Non-inhibitor 0.8985
P-glycoprotein inhibitor II Non-inhibitor 0.7267
Renal organic cation transporter Non-inhibitor 0.878
CYP450 2C9 substrate Non-substrate 0.848
CYP450 2D6 substrate Non-substrate 0.7762
CYP450 3A4 substrate Non-substrate 0.7237
CYP450 1A2 substrate Non-inhibitor 0.6175
CYP450 2C9 substrate Non-inhibitor 0.9349
CYP450 2D6 substrate Non-inhibitor 0.9373
CYP450 2C19 substrate Non-inhibitor 0.954
CYP450 3A4 substrate Non-inhibitor 0.9877
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8149
Ames test Non AMES toxic 0.9965
Carcinogenicity Carcinogens 0.642
Biodegradation Ready biodegradable 0.7561
Rat acute toxicity 1.3444 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.862
hERG inhibition (predictor II) Non-inhibitor 0.8109
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point-29.7 °CPhysProp
boiling point174.1 °CPhysProp
water solubility0.052 mg/L (at 25 °C)YALKOWSKY,SH & DANNENFELSER,RM (1992)
logP5.01COATES,M ET AL. (1985)
Predicted Properties
PropertyValueSource
water solubility7.10e-04 g/lALOGPS
logP5.87ALOGPS
logP4.91ChemAxon
logS-5.3ALOGPS
physiological charge0ChemAxon
hydrogen acceptor count0ChemAxon
hydrogen donor count0ChemAxon
polar surface area0ChemAxon
rotatable bond count7ChemAxon
refractivity47.81ChemAxon
polarizability20.61ChemAxon
number of rings0ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterNoChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
Spectra
References
Synthesis Reference

Takao Yoshida, “Methyl substituted oxobicyclo-4,4,0-decane derivatives, process for preparing same and organoleptic uses thereof.” U.S. Patent US4377714, issued October, 1944.

US4377714
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound15600
PubChem Substance46507334
ChEBI32894
ChEMBL
HETD10
WikipediaDecane
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:19