Clortermine

Identification

Name
Clortermine
Accession Number
DB01527
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
International/Other Brands
Voranil (Ciba)
Categories
Not Available
UNII
4FA88HM3IX
CAS number
10389-73-8
Weight
Average: 183.678
Monoisotopic: 183.08147716
Chemical Formula
C10H14ClN
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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

Synthesis Reference

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

General References
Not Available
External Links
KEGG Drug
D03566
PubChem Compound
25223
PubChem Substance
46505926
ChemSpider
23558
ChEBI
134826
ChEMBL
CHEMBL1697833
Wikipedia
Clortermine

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
PropertyValueSource
melting point (°C)245-246Finocchio, 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 RuleNoChemAxon
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 inhibitorNon-inhibitor0.8249
CYP450 2D6 inhibitorInhibitor0.7568
CYP450 2C19 inhibitorNon-inhibitor0.7342
CYP450 3A4 inhibitorNon-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
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 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 amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Phenethylamines
Direct Parent
Amphetamines and derivatives
Alternative Parents
Phenylpropanes / Chlorobenzenes / Aralkylamines / Aryl chlorides / Organopnictogen compounds / Organochlorides / Monoalkylamines / Hydrocarbon derivatives
Substituents
Amphetamine or derivatives / Phenylpropane / Aralkylamine / Chlorobenzene / Halobenzene / Aryl chloride / Aryl halide / Amine / Organochloride / Organohalogen compound
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Drug created on July 31, 2007 07:10 / Updated on December 01, 2017 14:44