2-Aminoethanimidic Acid

Identification

Name
2-Aminoethanimidic Acid
Accession Number
DB02108  (EXPT00447)
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 58.0824
Monoisotopic: 58.053098202
Chemical Formula
C2H6N2
InChI Key
AXQVKDQRBAXYBP-HNQUOIGGSA-N
InChI
InChI=1S/C2H6N2/c3-1-2-4/h1,3H,2,4H2/b3-1+
IUPAC Name
2-iminoethan-1-amine
SMILES
[H]N=C([H])CN

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCathepsin BNot AvailableHuman
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

General References
Not Available
External Links
PubChem Compound
4471892
PubChem Substance
46505480
ChemSpider
3670277
HET
AEM
PDB Entries
1gmy

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 Solubility11.4 mg/mLALOGPS
logP-2.1ALOGPS
logP-1.3ChemAxon
logS-0.71ALOGPS
pKa (Strongest Basic)10.13ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area49.87 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity27.55 m3·mol-1ChemAxon
Polarizability6.28 Å3ChemAxon
Number of Rings0ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.7636
Blood Brain Barrier+0.7272
Caco-2 permeable+0.5258
P-glycoprotein substrateNon-substrate0.5702
P-glycoprotein inhibitor INon-inhibitor0.9689
P-glycoprotein inhibitor IINon-inhibitor0.9498
Renal organic cation transporterNon-inhibitor0.706
CYP450 2C9 substrateNon-substrate0.9021
CYP450 2D6 substrateNon-substrate0.6184
CYP450 3A4 substrateNon-substrate0.8258
CYP450 1A2 substrateNon-inhibitor0.8348
CYP450 2C9 inhibitorNon-inhibitor0.9255
CYP450 2D6 inhibitorNon-inhibitor0.9512
CYP450 2C19 inhibitorNon-inhibitor0.9444
CYP450 3A4 inhibitorNon-inhibitor0.9228
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9465
Ames testNon AMES toxic0.6809
CarcinogenicityCarcinogens 0.68
BiodegradationNot ready biodegradable0.9072
Rat acute toxicity1.9286 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.95
hERG inhibition (predictor II)Non-inhibitor0.936
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/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Classification
Not classified

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Proteoglycan binding
Specific Function
Thiol protease which is believed to participate in intracellular degradation and turnover of proteins. Has also been implicated in tumor invasion and metastasis.
Gene Name
CTSB
Uniprot ID
P07858
Uniprot Name
Cathepsin B
Molecular Weight
37821.35 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 December 01, 2017 14:53