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Identification
NameClortermine
Accession NumberDB01527
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International Brands
NameCompany
VoranilCiba
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number10389-73-8
WeightAverage: 183.678
Monoisotopic: 183.08147716
Chemical FormulaC10H14ClN
InChI KeyHXCXASJHZQXCKK-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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassPhenethylamines
Direct ParentAmphetamines and derivatives
Alternative Parents
Substituents
  • Amphetamine or derivatives
  • Phenylpropane
  • Aralkylamine
  • Halobenzene
  • Chlorobenzene
  • Aryl halide
  • Aryl chloride
  • Hydrocarbon derivative
  • Primary amine
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Primary aliphatic amine
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
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
PropertyValueProbability
Human Intestinal Absorption+0.9963
Blood Brain Barrier+0.9807
Caco-2 permeable+0.7497
P-glycoprotein substrateNon-substrate0.6554
P-glycoprotein inhibitor INon-inhibitor0.8435
P-glycoprotein inhibitor IINon-inhibitor0.9864
Renal organic cation transporterNon-inhibitor0.8189
CYP450 2C9 substrateNon-substrate0.8362
CYP450 2D6 substrateNon-substrate0.5085
CYP450 3A4 substrateNon-substrate0.5106
CYP450 1A2 substrateInhibitor0.7183
CYP450 2C9 substrateNon-inhibitor0.8249
CYP450 2D6 substrateInhibitor0.7568
CYP450 2C19 substrateNon-inhibitor0.7342
CYP450 3A4 substrateNon-inhibitor0.5451
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6091
Ames testNon AMES toxic0.8604
CarcinogenicityNon-carcinogens0.6305
BiodegradationNot ready biodegradable0.9918
Rat acute toxicity2.6531 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9823
hERG inhibition (predictor II)Non-inhibitor0.736
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 Solubility0.104 mg/mLALOGPS
logP2.67ALOGPS
logP2.69ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)10.16ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area26.02 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity53.15 m3·mol-1ChemAxon
Polarizability19.86 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
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
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
Comments
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Drug created on July 31, 2007 07:10 / Updated on April 08, 2014 11:53