Carbamic Acid

Identification

Name
Carbamic Acid
Accession Number
DB04261  (EXPT02453)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
UNII
O0UC6XOS4H
CAS number
463-77-4
Weight
Average: 61.04
Monoisotopic: 61.016378345
Chemical Formula
CH3NO2
InChI Key
KXDHJXZQYSOELW-UHFFFAOYSA-N
InChI
InChI=1S/CH3NO2/c2-1(3)4/h2H2,(H,3,4)
IUPAC Name
carbamic acid
SMILES
NC(O)=O

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UBeta-lactamaseNot AvailableBacillus licheniformis
Absorption
Not Available
Volume of distribution
Not Available
Protein binding
Not Available
Metabolism
Not Available
Route of elimination
Not Available
Half life
Not Available
Clearance
Not Available
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

Synthesis Reference

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

US3933846
General References
Not Available
External Links
Human Metabolome Database
HMDB03551
KEGG Compound
C01563
PubChem Compound
277
PubChem Substance
46508652
ChemSpider
271
BindingDB
50369454
ChEBI
28616
ChEMBL
CHEMBL125278
HET
OUT
PDB Entries
1i2w

Clinical Trials

Clinical Trials
Not Available

Pharmacoeconomics

Manufacturers
Not Available
Packagers
Not Available
Dosage forms
Not Available
Prices
Not Available
Patents
Not Available

Properties

State
Solid
Experimental Properties
Not 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 FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-9000000000-33c2cd9e9f87e70aeee7
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-80dc946b5f814bf962fc
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-db68c8dff28932d0bd97
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-54e827d7f4201ae683bf
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-03dl-9000000000-3158c8b265d264989bd7
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-24350f23db0893ec042c

Taxonomy

Description
This compound belongs to the class of organic compounds known as organic carbonic acids and derivatives. These are compounds comprising the organic carbonic acid or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Organic carbonic acids and derivatives
Sub Class
Not Available
Direct Parent
Organic carbonic acids and derivatives
Alternative Parents
Carbamic acids / Organopnictogen compounds / Organonitrogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Carbonic acid derivative / Carbamic acid derivative / Carbamic acid / Organic nitrogen compound / Organic oxygen compound / Organopnictogen compound / Organic oxide / Hydrocarbon derivative / Organooxygen compound / Organonitrogen compound
Molecular Framework
Aliphatic acyclic compounds
External Descriptors
one-carbon compound, organonitrogen compound, carbon oxoacid (CHEBI:28616)

Targets

Kind
Protein
Organism
Bacillus licheniformis
Pharmacological action
Unknown
General Function
Beta-lactamase activity
Specific Function
Not Available
Gene Name
penP
Uniprot ID
P00808
Uniprot Name
Beta-lactamase
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]

Drug created on June 13, 2005 07:24 / Updated on November 09, 2017 03:39