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Identification
NameN-Methyl-N-Propargyl-1(R)-Aminoindan
Accession NumberDB02211  (EXPT02792)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers 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
SaltsNot Available
CategoriesNot Available
UNII1Y7XS87IZR
CAS numberNot Available
WeightAverage: 185.2649
Monoisotopic: 185.120449485
Chemical FormulaC13H15N
InChI KeyInChIKey=CSVGVHNFFZWQJU-CYBMUJFWSA-N
InChI
InChI=1S/C13H15N/c1-3-10-14(2)13-9-8-11-6-4-5-7-12(11)13/h1,4-7,13H,8-10H2,2H3/t13-/m1/s1
IUPAC Name
(1R)-N-methyl-N-(prop-2-yn-1-yl)-2,3-dihydro-1H-inden-1-amine
SMILES
[H][C@]1(CCC2=C1C=CC=C2)N(C)CC#C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as indanes. These are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.
KingdomOrganic compounds
Super ClassBenzenoids
ClassIndanes
Sub ClassNot Available
Direct ParentIndanes
Alternative Parents
Substituents
  • Indane
  • Aralkylamine
  • Tertiary aliphatic amine
  • Tertiary amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Amine
  • Aromatic homopolycyclic compound
Molecular FrameworkAromatic homopolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
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
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9825
Blood Brain Barrier+0.9887
Caco-2 permeable+0.7487
P-glycoprotein substrateNon-substrate0.5185
P-glycoprotein inhibitor INon-inhibitor0.6669
P-glycoprotein inhibitor IINon-inhibitor0.5653
Renal organic cation transporterInhibitor0.6378
CYP450 2C9 substrateNon-substrate0.7626
CYP450 2D6 substrateSubstrate0.7476
CYP450 3A4 substrateSubstrate0.5441
CYP450 1A2 substrateInhibitor0.6577
CYP450 2C9 inhibitorNon-inhibitor0.883
CYP450 2D6 inhibitorNon-inhibitor0.75
CYP450 2C19 inhibitorNon-inhibitor0.6462
CYP450 3A4 inhibitorNon-inhibitor0.8452
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7186
Ames testNon AMES toxic0.5063
CarcinogenicityNon-carcinogens0.8886
BiodegradationNot ready biodegradable0.9408
Rat acute toxicity2.8387 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6976
hERG inhibition (predictor II)Non-inhibitor0.5832
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0365 mg/mLALOGPS
logP2.59ALOGPS
logP2.69ChemAxon
logS-3.7ALOGPS
pKa (Strongest Basic)8.54ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area3.24 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity59.76 m3·mol-1ChemAxon
Polarizability21.69 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 ]

Enzymes

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
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:23