Creatinine

This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.

Identification

Name
Creatinine
Accession Number
DB11846
Type
Small Molecule
Groups
Investigational
Description

Creatinine has been used in trials studying the treatment of Amyotrophic Lateral Sclerosis.

Structure
Thumb
Synonyms
  • creatinina
External IDs
NSC-13123
Product Ingredients
IngredientUNIICASInChI Key
Creatinine Sulfate6LPJ42D59W31377-28-3MEVXSUZBFYZPHZ-UHFFFAOYSA-N
Categories
UNII
AYI8EX34EU
CAS number
60-27-5
Weight
Average: 113.1179
Monoisotopic: 113.058911861
Chemical Formula
C4H7N3O
InChI Key
DDRJAANPRJIHGJ-UHFFFAOYSA-N
InChI
InChI=1S/C4H7N3O/c1-7-2-3(8)6-4(7)5/h2H2,1H3,(H2,5,6,8)
IUPAC Name
2-imino-1-methylimidazolidin-4-one
SMILES
CN1CC(=O)NC1=N

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
Not Available
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
Human Metabolome Database
HMDB0000562
KEGG Compound
C00791
PubChem Compound
588
PubChem Substance
347828190
ChemSpider
568
ChEBI
16737
ChEMBL
CHEMBL65567
Wikipedia
Creatinine

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
2CompletedTreatmentAmyotrophic Lateral Sclerosis (ALS)1
Not AvailableCompletedScreeningOther Diseases or Conditions1
Not AvailableRecruitingNot AvailableChagas' Disease (Chronic) With Other Organ Involvement1

Pharmacoeconomics

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

Properties

State
Not Available
Experimental Properties
Not Available
Predicted Properties
PropertyValueSource
Water Solubility9.92 mg/mLALOGPS
logP-1.6ALOGPS
logP-1.1ChemAxon
logS-1.1ALOGPS
pKa (Strongest Acidic)13.19ChemAxon
pKa (Strongest Basic)2.96ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area56.19 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity38.81 m3·mol-1ChemAxon
Polarizability10.74 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
GC-MS Spectrum - GC-EI-TOF (Pegasus III TOF-MS system, Leco; GC 6890, Agilent Technologies)GC-MSsplash10-014i-0900000000-434db9fb715c467d6e22
GC-MS Spectrum - GC-MS (2 TMS)GC-MSsplash10-0l05-3930000000-0efef64758a717fd8a7b
GC-MS Spectrum - GC-MS (3 TMS)GC-MSsplash10-014i-0901000000-bd882951c92733ecbc9e
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
GC-MS Spectrum - GC-EI-TOFGC-MSsplash10-014i-0900000000-434db9fb715c467d6e22
GC-MS Spectrum - GC-MSGC-MSsplash10-0l05-3930000000-0efef64758a717fd8a7b
GC-MS Spectrum - GC-MSGC-MSsplash10-014i-0901000000-bd882951c92733ecbc9e
Mass Spectrum (Electron Ionization)MSsplash10-01ox-9400000000-fc8e70dbbe2575dc0957
MS/MS Spectrum - Quattro_QQQ 10V, Positive (Annotated)LC-MS/MSsplash10-03di-5900000000-9a1d9dadbe33ae2d1306
MS/MS Spectrum - Quattro_QQQ 25V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-e79b269b74d9c6e99118
MS/MS Spectrum - Quattro_QQQ 40V, Positive (Annotated)LC-MS/MSsplash10-0006-9000000000-bfa35af1a437cbc8b5ec
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, NegativeLC-MS/MSsplash10-03di-0900000000-57f60152c562a170b9fc
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, NegativeLC-MS/MSsplash10-03di-1900000000-ef69e2d63505f5b30467
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, NegativeLC-MS/MSsplash10-01ox-9500000000-88d102c7e4686e30b719
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, NegativeLC-MS/MSsplash10-0006-9000000000-f87b49f5a20f18c9f6f3
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, NegativeLC-MS/MSsplash10-0006-9000000000-1498f1dfaa82105e4414
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 10V, PositiveLC-MS/MSsplash10-03di-0900000000-87b686020b9ef983648c
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 20V, PositiveLC-MS/MSsplash10-03di-5900000000-5ac55d9993e2227ed724
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 30V, PositiveLC-MS/MSsplash10-0006-9000000000-ed919da9ef2eaa0e3b24
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 40V, PositiveLC-MS/MSsplash10-0006-9000000000-e0fbc3bd29181697fb8a
LC-MS/MS Spectrum - LC-ESI-QQ (API3000, Applied Biosystems) 50V, PositiveLC-MS/MSsplash10-0006-9000000000-445863d7d688052704e5
LC-MS/MS Spectrum - LC-ESI-QTOF (UPLC Q-Tof Premier, Waters) , PositiveLC-MS/MSsplash10-03di-0900000000-844659480059fd60d69f
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0900000000-41e3cbcd832bbcfa8cd8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-6900000000-557a2affe27acf1b78f8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-daa2222b345889ef7ece
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-3900000000-233fc8a5c8c5754cc3f9
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-11990e8b9bad7fdbeb0a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-9000000000-c4791b13b30e29c01832
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-0900000000-57f60152c562a170b9fc
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-03di-1900000000-ef69e2d63505f5b30467
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-01ox-9500000000-73580fadf144622204c8
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-f87b49f5a20f18c9f6f3
LC-MS/MS Spectrum - LC-ESI-QQ , negativeLC-MS/MSsplash10-0006-9000000000-1498f1dfaa82105e4414
MS/MS Spectrum - , negativeLC-MS/MSsplash10-03di-0900000000-bbb80519b125f901f03d
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-0900000000-87b686020b9ef983648c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-03di-5900000000-5ac55d9993e2227ed724
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-fc6ec4c9a4d78532313c
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-e1a13a6d6f6297658faf
LC-MS/MS Spectrum - LC-ESI-QQ , positiveLC-MS/MSsplash10-0006-9000000000-445863d7d688052704e5
LC-MS/MS Spectrum - LC-ESI-IT , positiveLC-MS/MSsplash10-03di-0900000000-94ab207d7e4ecf3d3432
LC-MS/MS Spectrum - LC-ESI-QTOF , positiveLC-MS/MSsplash10-03di-0900000000-844659480059fd60d69f
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-9000000000-eeae0d044f851730b29a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0002-9000000000-eeae0d044f851730b29a
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-6699c1e7a47a542318e2
LC-MS/MS Spectrum - LC-ESI-ITFT , positiveLC-MS/MSsplash10-0a4i-9000000000-51cc4e296603efa665f6
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03di-0900000000-d51e9d9bd0c090c6e69c
MS/MS Spectrum - , positiveLC-MS/MSsplash10-03di-1900000000-5763035a1706197724a7
LC-MS/MS Spectrum - LC-ESI-QFT , positiveLC-MS/MSsplash10-03di-1900000000-aee223895a050c685c6e
13C NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
1H NMR Spectrum1D NMRNot Applicable
13C NMR Spectrum1D NMRNot Applicable
[1H,1H] 2D NMR Spectrum2D NMRNot Applicable
[1H,13C] 2D NMR Spectrum2D NMRNot Applicable

Taxonomy

Description
This compound belongs to the class of organic compounds known as alpha amino acids and derivatives. These are amino acids in which the amino group is attached to the carbon atom immediately adjacent to the carboxylate group (alpha carbon), or a derivative thereof.
Kingdom
Organic compounds
Super Class
Organic acids and derivatives
Class
Carboxylic acids and derivatives
Sub Class
Amino acids, peptides, and analogues
Direct Parent
Alpha amino acids and derivatives
Alternative Parents
Imidazolinones / N-acylimines / Guanidines / Propargyl-type 1,3-dipolar organic compounds / Carboximidamides / Azacyclic compounds / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
Substituents
Alpha-amino acid or derivatives / Imidazolinone / 2-imidazoline / Guanidine / N-acylimine / Carboximidamide / Propargyl-type 1,3-dipolar organic compound / Organic 1,3-dipolar compound / Organoheterocyclic compound / Azacycle
Molecular Framework
Aliphatic heteromonocyclic compounds
External Descriptors
lactam, imidazolidinone (CHEBI:16737) / a small molecule (CREATININE)

Drug created on October 20, 2016 14:53 / Updated on November 02, 2018 09:02