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Identification
NameClortermine
Accession NumberDB01527
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand names
NameCompany
VoranilCiba
Brand mixturesNot Available
CategoriesNot Available
CAS number10389-73-8
WeightAverage: 183.678
Monoisotopic: 183.08147716
Chemical FormulaC10H14ClN
InChI KeyInChIKey=HXCXASJHZQXCKK-UHFFFAOYSA-N
InChI
InChI=1S/C10H14ClN/c1-10(2,12)7-8-5-3-4-6-9(8)11/h3-6H,7,12H2,1-2H3
IUPAC Name
1-(2-chlorophenyl)-2-methylpropan-2-amine
SMILES
CC(C)(N)CC1=CC=CC=C1Cl
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenethylamines
Direct parentAmphetamines and Derivatives
Alternative parentsChlorobenzenes; Aryl Chlorides; Polyamines; Organochlorides; Monoalkylamines
Substituentschlorobenzene; aryl halide; aryl chloride; polyamine; amine; organochloride; organohalogen; primary amine; primary aliphatic amine; organonitrogen compound
Classification descriptionThis compound belongs to the amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
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 + 0.9963
Blood Brain Barrier + 0.9807
Caco-2 permeable + 0.7497
P-glycoprotein substrate Non-substrate 0.6554
P-glycoprotein inhibitor I Non-inhibitor 0.8435
P-glycoprotein inhibitor II Non-inhibitor 0.9864
Renal organic cation transporter Non-inhibitor 0.8189
CYP450 2C9 substrate Non-substrate 0.8362
CYP450 2D6 substrate Non-substrate 0.5085
CYP450 3A4 substrate Non-substrate 0.5106
CYP450 1A2 substrate Inhibitor 0.7183
CYP450 2C9 substrate Non-inhibitor 0.8249
CYP450 2D6 substrate Inhibitor 0.7568
CYP450 2C19 substrate Non-inhibitor 0.7342
CYP450 3A4 substrate Non-inhibitor 0.5451
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6091
Ames test Non AMES toxic 0.8604
Carcinogenicity Non-carcinogens 0.6305
Biodegradation Not ready biodegradable 0.9918
Rat acute toxicity 2.6531 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9823
hERG inhibition (predictor II) Non-inhibitor 0.736
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental Properties
PropertyValueSource
melting point245-246Finocchio, D.V.and Heubner, C.F.; U.S. Patent 3,415,937; December 10,1968; assigned to Ciba Corporation.
Predicted Properties
PropertyValueSource
water solubility1.04e-01 g/lALOGPS
logP2.67ALOGPS
logP2.69ChemAxon
logS-3.2ALOGPS
pKa (strongest basic)10.16ChemAxon
physiological charge1ChemAxon
hydrogen acceptor count1ChemAxon
hydrogen donor count1ChemAxon
polar surface area26.02ChemAxon
rotatable bond count2ChemAxon
refractivity53.15ChemAxon
polarizability19.86ChemAxon
number of rings1ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleYesChemAxon
MDDR-like ruleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Finocchio, D.V.and Heubner, C.F.; U.S. Patent 3,415,937; December 10,1968; assigned to
Ciba Corporation.

General ReferenceNot Available
External Links
ResourceLink
KEGG DrugD03566
PubChem Compound25223
PubChem Substance46505926
ChemSpider23558
WikipediaClortermine
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
Drug created on July 31, 2007 07:10 / Updated on April 08, 2014 11:53