NAV

3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On

Identification

Generic Name
3,5-Dihydro-5-Methylidene-4h-Imidazol-4-On
DrugBank Accession Number
DB03094
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 216.2376
Monoisotopic: 216.122240398
Chemical Formula
C8H16N4O3
Synonyms
Not Available
Poor quality drug data slowing you down?
Unlock 38% more drug discovery time and eliminate decision-making doubts with this one-stop guide to quality drug data.
Download eBook
Poor quality drug data slowing you down?
Download eBook

Pharmacology

Indication

Not Available

Reduce drug development failure rates
Build, train, & validate machine-learning models
with evidence-based and structured datasets.
See how
Build, train, & validate predictive machine-learning models with structured datasets.
See how
Contraindications & Blackbox Warnings
Prevent Adverse Drug Events Today
Tap into our Clinical API for life-saving information on contraindications & blackbox warnings, population restrictions, harmful risks, & more.
Learn more
Avoid life-threatening adverse drug events with our Clinical API
Learn more
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

Adverse Effects
Improve decision support & research outcomes
With structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!
See the data
Improve decision support & research outcomes with our structured adverse effects data.
See a data sample
Toxicity

Not Available

Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.
Not Available
Food Interactions
Not Available

Categories

Drug Categories
Not Available
Classification
Not classified
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
MOTCYKZNVUEYFO-VPLCAKHXSA-N
InChI
InChI=1S/C8H16N4O3/c1-4(10)7-11-5(2-9)8(15)12(7)3-6(13)14/h4-5,7,11H,2-3,9-10H2,1H3,(H,13,14)/t4-,5-,7-/m0/s1
IUPAC Name
2-[(2S,4S)-2-[(1S)-1-aminoethyl]-4-(aminomethyl)-5-oxoimidazolidin-1-yl]acetic acid
SMILES
[H][C@@](C)(N)[C@@]1([H])N[C@@]([H])(CN)C(=O)N1CC(O)=O

References

General References
Not Available
PubChem Compound
49866408
PubChem Substance
46507975
ChemSpider
25057379
ZINC
ZINC000022921366
PDBe Ligand
175
PDB Entries
1t6j / 1t6p

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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 Solubility59.5 mg/mLALOGPS
logP-3.3ALOGPS
logP-5.1Chemaxon
logS-0.56ALOGPS
pKa (Strongest Acidic)3.68Chemaxon
pKa (Strongest Basic)8.76Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count6Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area121.68 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity51.31 m3·mol-1Chemaxon
Polarizability21.18 Å3Chemaxon
Number of Rings1Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8492
Blood Brain Barrier-0.6535
Caco-2 permeable-0.7601
P-glycoprotein substrateSubstrate0.5441
P-glycoprotein inhibitor INon-inhibitor0.9419
P-glycoprotein inhibitor IINon-inhibitor0.9834
Renal organic cation transporterNon-inhibitor0.9072
CYP450 2C9 substrateNon-substrate0.8387
CYP450 2D6 substrateNon-substrate0.8054
CYP450 3A4 substrateNon-substrate0.6612
CYP450 1A2 substrateNon-inhibitor0.9409
CYP450 2C9 inhibitorNon-inhibitor0.9017
CYP450 2D6 inhibitorNon-inhibitor0.9491
CYP450 2C19 inhibitorNon-inhibitor0.9115
CYP450 3A4 inhibitorNon-inhibitor0.9714
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9882
Ames testNon AMES toxic0.7741
CarcinogenicityNon-carcinogens0.8851
BiodegradationNot ready biodegradable0.7156
Rat acute toxicity2.1694 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9867
hERG inhibition (predictor II)Non-inhibitor0.9178
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-MSsplash10-000x-9100000000-7e86d3cf6e2ef35613ab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0390000000-678c2790aed6ce81a221
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-014i-1190000000-a4b684baef3dae3dc374
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0v4i-0890000000-f5963420012080777738
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000f-5910000000-d5d0371383c16d53d841
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-01vo-4900000000-1976bf522913e7ece488
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-01ti-5900000000-722529b014856d8966aa
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-148.877
predicted
DeepCCS 1.0 (2019)
[M+H]+151.2729
predicted
DeepCCS 1.0 (2019)
[M+Na]+157.56541
predicted
DeepCCS 1.0 (2019)

Drug created at June 13, 2005 13:24 / Updated at June 12, 2020 16:52