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Identification
NameN-Methyl-N-(Methylbenzyl)Formamide
Accession NumberDB04379  (EXPT02581)
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
UNIINot Available
CAS numberNot Available
WeightAverage: 163.2163
Monoisotopic: 163.099714043
Chemical FormulaC10H13NO
InChI KeyInChIKey=YYPINKULTUCCJA-VIFPVBQESA-N
InChI
InChI=1S/C10H13NO/c1-9(11(2)8-12)10-6-4-3-5-7-10/h3-9H,1-2H3/t9-/m0/s1
IUPAC Name
N-methyl-N-[(1S)-1-phenylethyl]formamide
SMILES
[H][C@@](C)(N(C)C=O)C1=CC=CC=C1
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as benzene and substituted derivatives. These are aromatic compounds containing one monocyclic ring system consisting of benzene.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassNot Available
Direct ParentBenzene and substituted derivatives
Alternative Parents
Substituents
  • Monocyclic benzene moiety
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic 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+0.9758
Blood Brain Barrier+0.9899
Caco-2 permeable+0.8969
P-glycoprotein substrateNon-substrate0.8633
P-glycoprotein inhibitor INon-inhibitor0.9798
P-glycoprotein inhibitor IINon-inhibitor0.9868
Renal organic cation transporterNon-inhibitor0.8316
CYP450 2C9 substrateNon-substrate0.781
CYP450 2D6 substrateNon-substrate0.8397
CYP450 3A4 substrateNon-substrate0.5923
CYP450 1A2 substrateNon-inhibitor0.8753
CYP450 2C9 inhibitorNon-inhibitor0.9675
CYP450 2D6 inhibitorNon-inhibitor0.9627
CYP450 2C19 inhibitorNon-inhibitor0.9438
CYP450 3A4 inhibitorNon-inhibitor0.9701
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.873
Ames testNon AMES toxic0.9795
CarcinogenicityNon-carcinogens0.6221
BiodegradationNot ready biodegradable0.927
Rat acute toxicity1.5798 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.983
hERG inhibition (predictor II)Non-inhibitor0.9633
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 Solubility1.56 mg/mLALOGPS
logP1.58ALOGPS
logP1.51ChemAxon
logS-2ALOGPS
pKa (Strongest Basic)-0.58ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity48.8 m3·mol-1ChemAxon
Polarizability17.99 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 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:
Receptor binding
Specific Function:
Renin is a highly specific endopeptidase, whose only known function is to generate angiotensin I from angiotensinogen in the plasma, initiating a cascade of reactions that produce an elevation of blood pressure and increased sodium retention by the kidney.
Gene Name:
REN
Uniprot ID:
P00797
Molecular Weight:
45057.125 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 ]
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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:24