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Identification
NameCarbamic Acid
Accession NumberDB04261  (EXPT02453)
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
UNIIO0UC6XOS4H
CAS number463-77-4
WeightAverage: 61.04
Monoisotopic: 61.016378345
Chemical FormulaCH3NO2
InChI KeyInChIKey=KXDHJXZQYSOELW-UHFFFAOYSA-N
InChI
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
IUPAC Name
carbamic acid
SMILES
NC(O)=O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as carbamic acids. These are compounds containing the carbamic acid functional group, with the general structure RN(R')C(=O)OH or RN(R')C(=O)[O-] where R,R' = H or organyl group.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentCarbamic acids
Alternative Parents
Substituents
  • Carbamic acid
  • Monocarboxylic acid or derivatives
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
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+0.9679
Blood Brain Barrier+0.9689
Caco-2 permeable-0.7423
P-glycoprotein substrateNon-substrate0.9105
P-glycoprotein inhibitor INon-inhibitor0.9915
P-glycoprotein inhibitor IINon-inhibitor0.982
Renal organic cation transporterNon-inhibitor0.9593
CYP450 2C9 substrateNon-substrate0.809
CYP450 2D6 substrateNon-substrate0.8035
CYP450 3A4 substrateNon-substrate0.797
CYP450 1A2 substrateNon-inhibitor0.9469
CYP450 2C9 inhibitorNon-inhibitor0.9518
CYP450 2D6 inhibitorNon-inhibitor0.9651
CYP450 2C19 inhibitorNon-inhibitor0.9774
CYP450 3A4 inhibitorNon-inhibitor0.9814
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9958
Ames testNon AMES toxic0.9189
CarcinogenicityNon-carcinogens0.6897
BiodegradationReady biodegradable0.5469
Rat acute toxicity0.9274 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9934
hERG inhibition (predictor II)Non-inhibitor0.9847
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 Solubility379.0 mg/mLALOGPS
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 FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Positivesplash10-03di-9000000000-33c2cd9e9f87e70aeee7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Positivesplash10-03dl-9000000000-80dc946b5f814bf962fcView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Positivesplash10-0006-9000000000-db68c8dff28932d0bd97View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, Negativesplash10-03dl-9000000000-54e827d7f4201ae683bfView in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, Negativesplash10-03dl-9000000000-3158c8b265d264989bd7View in MoNA
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, Negativesplash10-0006-9000000000-24350f23db0893ec042cView in MoNA
References
Synthesis Reference

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

US3933846
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
Bacillus licheniformis
Pharmacological action
unknown
General Function:
Beta-lactamase activity
Specific Function:
Not Available
Gene Name:
penP
Uniprot ID:
P00808
Molecular Weight:
33995.36 Da
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:17139284 ]
  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:17016423 ]
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Drug created on June 13, 2005 07:24 / Updated on August 17, 2016 12:24