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Identification
NameCarbamic Acid
Accession NumberDB04261  (EXPT02453)
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS number463-77-4
WeightAverage: 61.04
Monoisotopic: 61.016378345
Chemical FormulaCH3NO2
InChI KeyKXDHJXZQYSOELW-UHFFFAOYSA-N
InChI
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
IUPAC Name
carbamic acid
SMILES
NC(O)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganic Acids and Derivatives
ClassCarboxylic Acids and Derivatives
SubclassAmino Acids, Peptides, and Analogues
Direct parentCarbamic Acids
Alternative parentsPolyamines
Substituentspolyamine; amine; organonitrogen compound
Classification descriptionThis compound belongs to the carbamic acids. These are compounds containing the carbamic acid functional group.
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
Property Value Probability
Human Intestinal Absorption + 0.9679
Blood Brain Barrier + 0.9689
Caco-2 permeable - 0.7423
P-glycoprotein substrate Non-substrate 0.9105
P-glycoprotein inhibitor I Non-inhibitor 0.9915
P-glycoprotein inhibitor II Non-inhibitor 0.982
Renal organic cation transporter Non-inhibitor 0.9593
CYP450 2C9 substrate Non-substrate 0.809
CYP450 2D6 substrate Non-substrate 0.8035
CYP450 3A4 substrate Non-substrate 0.797
CYP450 1A2 substrate Non-inhibitor 0.9469
CYP450 2C9 substrate Non-inhibitor 0.9518
CYP450 2D6 substrate Non-inhibitor 0.9651
CYP450 2C19 substrate Non-inhibitor 0.9774
CYP450 3A4 substrate Non-inhibitor 0.9814
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.9958
Ames test Non AMES toxic 0.9189
Carcinogenicity Non-carcinogens 0.6897
Biodegradation Ready biodegradable 0.5469
Rat acute toxicity 0.9274 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9934
hERG inhibition (predictor II) Non-inhibitor 0.9847
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility379.0ALOGPS
logP-1.1ALOGPS
logP-0.56ChemAxon
logS0.79ALOGPS
pKa (Strongest Acidic)3.92ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area63.32 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity11.32 m3·mol-1ChemAxon
Polarizability4.68 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis Reference

Werner Daum, “Preparation of benzimidazol-2-yl-carbamic acid alkyl esters.” U.S. Patent US3933846, issued May, 1939.

US3933846
General ReferenceNot Available
External Links
ResourceLink
KEGG CompoundC01563
PubChem Compound277
PubChem Substance46508652
ChEBI28616
ChEMBL
HETOUT
ATC CodesNot Available
AHFS CodesNot Available
PDB Entries
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. Beta-lactamase

Kind: protein

Organism: Bacillus licheniformis

Pharmacological action: unknown

Components

Name UniProt ID Details
Beta-lactamase P00808 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

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