1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene

Identification

Generic Name
1-Amino-2,3-Dihydroxy-5-Hydroxymethyl Cyclohex-5-Ene
DrugBank Accession Number
DB01789
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 159.183
Monoisotopic: 159.089543287
Chemical Formula
C7H13NO3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCyclomaltodextrin glucanotransferaseNot AvailableBacillus circulans
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
Adverseeffects
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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
BMZJPVSGERKRHP-ACZMJKKPSA-N
InChI
InChI=1S/C7H13NO3/c8-5-1-4(3-9)2-6(10)7(5)11/h1,5-7,9-11H,2-3,8H2/t5-,6-,7-/m0/s1
IUPAC Name
(1S,2S,3S)-3-amino-5-(hydroxymethyl)cyclohex-4-ene-1,2-diol
SMILES
[H][C@]1(N)C=C(CO)C[C@]([H])(O)[C@@]1([H])O

References

General References
Not Available
PubChem Compound
5287612
PubChem Substance
46506516
ChemSpider
4449942
ZINC
ZINC000033821184
PDBe Ligand
ADH
PDB Entries
1a47 / 1dtu / 1kck / 2dij

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 Solubility293.0 mg/mLALOGPS
logP-1.9ALOGPS
logP-2.2ChemAxon
logS0.26ALOGPS
pKa (Strongest Acidic)13.43ChemAxon
pKa (Strongest Basic)8.61ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area86.71 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity40.68 m3·mol-1ChemAxon
Polarizability16.37 Å3ChemAxon
Number of Rings1ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9304
Blood Brain Barrier-0.9659
Caco-2 permeable-0.678
P-glycoprotein substrateNon-substrate0.6948
P-glycoprotein inhibitor INon-inhibitor0.8365
P-glycoprotein inhibitor IINon-inhibitor0.9354
Renal organic cation transporterNon-inhibitor0.9206
CYP450 2C9 substrateNon-substrate0.8464
CYP450 2D6 substrateNon-substrate0.8201
CYP450 3A4 substrateNon-substrate0.6938
CYP450 1A2 substrateNon-inhibitor0.7894
CYP450 2C9 inhibitorNon-inhibitor0.9071
CYP450 2D6 inhibitorNon-inhibitor0.9018
CYP450 2C19 inhibitorNon-inhibitor0.8911
CYP450 3A4 inhibitorNon-inhibitor0.9774
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9105
Ames testNon AMES toxic0.6615
CarcinogenicityNon-carcinogens0.9453
BiodegradationReady biodegradable0.7629
Rat acute toxicity1.6692 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9372
hERG inhibition (predictor II)Non-inhibitor0.9033
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

Targets

Drugtargets2
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Kind
Protein
Organism
Bacillus circulans
Pharmacological action
Unknown
General Function
Starch binding
Specific Function
Not Available
Gene Name
Not Available
Uniprot ID
P30920
Uniprot Name
Cyclomaltodextrin glucanotransferase
Molecular Weight
78046.265 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. [Article]
  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. [Article]

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