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Identification
NameDimethylformamide
Accession NumberDB01844  (EXPT01224)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS number68-12-2
WeightAverage: 73.0938
Monoisotopic: 73.052763851
Chemical FormulaC3H7NO
InChI KeyZMXDDKWLCZADIW-UHFFFAOYSA-N
InChI
InChI=1S/C3H7NO/c1-4(2)3-5/h3H,1-2H3
IUPAC Name
N,N-dimethylformamide
SMILES
CN(C)C=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as tertiary carboxylic acid amides. These are compounds containing an amide derivative of carboxylic acid, with the general structure RN(R1)C(R2)=O (R1-R2 ≠ H).
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassCarboxylic acid derivatives
Direct ParentTertiary carboxylic acid amides
Alternative Parents
Substituents
  • Tertiary carboxylic acid amide
  • Tertiary amine
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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+0.9673
Blood Brain Barrier+0.9899
Caco-2 permeable+0.6997
P-glycoprotein substrateNon-substrate0.8365
P-glycoprotein inhibitor INon-inhibitor0.974
P-glycoprotein inhibitor IINon-inhibitor0.9886
Renal organic cation transporterNon-inhibitor0.8896
CYP450 2C9 substrateNon-substrate0.8113
CYP450 2D6 substrateNon-substrate0.8469
CYP450 3A4 substrateNon-substrate0.5749
CYP450 1A2 substrateNon-inhibitor0.8893
CYP450 2C9 substrateNon-inhibitor0.9489
CYP450 2D6 substrateNon-inhibitor0.9749
CYP450 2C19 substrateNon-inhibitor0.9693
CYP450 3A4 substrateNon-inhibitor0.9814
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9399
Ames testNon AMES toxic0.9133
CarcinogenicityCarcinogens 0.6893
BiodegradationNot ready biodegradable0.6188
Rat acute toxicity1.4483 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9716
hERG inhibition (predictor II)Non-inhibitor0.9463
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental Properties
PropertyValueSource
melting point-60.4 °CPhysProp
boiling point153 °CPhysProp
water solubility1E+006 mg/L (at 25 °C)ISHOW (NA--) @2ND
logP-1.01HANSCH,C ET AL. (1995)
Predicted Properties
PropertyValueSource
Water Solubility725.0 mg/mLALOGPS
logP-0.77ALOGPS
logP-0.63ChemAxon
logS1ALOGPS
pKa (Strongest Basic)-0.65ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count1ChemAxon
Hydrogen Donor Count0ChemAxon
Polar Surface Area20.31 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity19.77 m3·mol-1ChemAxon
Polarizability7.69 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraMS/MSLC-MSMS1D NMR2D NMR
References
Synthesis Reference

Masao Saito, Kinichi Mizuno, Yuzi Onda, Tetsuo Aoyama, Kumiko Kato, “Process for producing dimethylformamide.” U.S. Patent US4218398, issued August, 1933.

US4218398
General Reference
  1. Redlich CA, Beckett WS, Sparer J, Barwick KW, Riely CA, Miller H, Sigal SL, Shalat SL, Cullen MR: Liver disease associated with occupational exposure to the solvent dimethylformamide. Ann Intern Med. 1988 May;108(5):680-6. Pubmed
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Chymotrypsin-like elastase family member 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Chymotrypsin-like elastase family member 1 Q9UNI1 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

2. Renin

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Renin P00797 Details

References:

  1. Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. Pubmed
  2. Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. Pubmed
  3. 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

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Drug created on June 13, 2005 07:24 / Updated on September 16, 2013 17:16