Identification
NameN-METHYL-N-[(1R)-1-METHYL-2-PHENYLETHYL]PROP-2-EN-1-AMINE
Accession NumberDB04677
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 189.2967
Monoisotopic: 189.151749613
Chemical FormulaC13H19N
InChI KeyBVYBGDRWIWQPOV-GFCCVEGCSA-N
InChI
InChI=1S/C13H19N/c1-4-10-14(3)12(2)11-13-8-6-5-7-9-13/h4-9,12H,1,10-11H2,2-3H3/t12-/m1/s1
IUPAC Name
methyl[(2R)-1-phenylpropan-2-yl](prop-2-en-1-yl)amine
SMILES
[H][C@@](C)(CC1=CC=CC=C1)N(C)CC=C
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
Amine oxidase [flavin-containing] BProteinunknownNot AvailableHumanP27338 details
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.13 mg/mLALOGPS
logP3.23ALOGPS
logP3.35ChemAxon
logS-3.2ALOGPS
pKa (Strongest Basic)9.18ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity62.94 m3·mol-1ChemAxon
Polarizability22.73 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9906
Blood Brain Barrier+0.9849
Caco-2 permeable+0.8366
P-glycoprotein substrateSubstrate0.5201
P-glycoprotein inhibitor INon-inhibitor0.8969
P-glycoprotein inhibitor IINon-inhibitor0.9489
Renal organic cation transporterInhibitor0.5904
CYP450 2C9 substrateNon-substrate0.8139
CYP450 2D6 substrateSubstrate0.5236
CYP450 3A4 substrateNon-substrate0.5535
CYP450 1A2 substrateInhibitor0.821
CYP450 2C9 inhibitorNon-inhibitor0.9444
CYP450 2D6 inhibitorNon-inhibitor0.7962
CYP450 2C19 inhibitorNon-inhibitor0.8092
CYP450 3A4 inhibitorNon-inhibitor0.9242
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9402
Ames testNon AMES toxic0.875
CarcinogenicityNon-carcinogens0.6291
BiodegradationNot ready biodegradable0.9868
Rat acute toxicity2.7497 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.839
hERG inhibition (predictor II)Non-inhibitor0.8557
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as amphetamines and derivatives. These are organic compounds containing or derived from 1-phenylpropan-2-amine.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentAmphetamines and derivatives
Alternative ParentsPhenylpropanes / Aralkylamines / Trialkylamines / Organopnictogen compounds / Hydrocarbon derivatives
SubstituentsAmphetamine or derivatives / Phenylpropane / Aralkylamine / Tertiary aliphatic amine / Tertiary amine / Organic nitrogen compound / Organopnictogen compound / Hydrocarbon derivative / Organonitrogen compound / Amine
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
unknown
General Function:
Primary amine oxidase activity
Specific Function:
Catalyzes the oxidative deamination of biogenic and xenobiotic amines and has important functions in the metabolism of neuroactive and vasoactive amines in the central nervous system and peripheral tissues. MAOB preferentially degrades benzylamine and phenylethylamine.
Gene Name:
MAOB
Uniprot ID:
P27338
Molecular Weight:
58762.475 Da
References
  1. 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:10592235 ]
Drug created on September 11, 2007 11:49 / Updated on June 11, 2017 20:57