NAV

N-Acetylmannosaminitol

Identification

Generic Name
N-Acetylmannosaminitol
DrugBank Accession Number
DB02787
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 225.2396
Monoisotopic: 225.121237345
Chemical Formula
C8H19NO6
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCapsule biosynthesis proteinNot AvailableNeisseria meningitidis
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
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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
OUBSZQOZVSSBQR-SLBCVNJHSA-N
InChI
InChI=1S/C8H19NO6/c1-4(12)9-5(2-10)7(14)8(15)6(13)3-11/h4-15H,2-3H2,1H3/t4-,5+,6+,7+,8+/m0/s1
IUPAC Name
(2R,3S,4R,5R)-5-{[(1S)-1-hydroxyethyl]amino}hexane-1,2,3,4,6-pentol
SMILES
[H][C@@](C)(O)N[C@]([H])(CO)[C@@]([H])(O)[C@]([H])(O)[C@]([H])(O)CO

References

General References
Not Available
PubChem Compound
49867319
PubChem Substance
46507932
ChemSpider
25058768
ZINC
ZINC000033821406
PDBe Ligand
MMN
PDB Entries
1xuz

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 Solubility148.0 mg/mLALOGPS
logP-2.2ALOGPS
logP-3.8Chemaxon
logS-0.18ALOGPS
pKa (Strongest Acidic)12.78Chemaxon
pKa (Strongest Basic)7.75Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count7Chemaxon
Polar Surface Area133.41 Å2Chemaxon
Rotatable Bond Count7Chemaxon
Refractivity50.78 m3·mol-1Chemaxon
Polarizability22.22 Å3Chemaxon
Number of Rings0Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.5113
Blood Brain Barrier-0.5224
Caco-2 permeable-0.7849
P-glycoprotein substrateNon-substrate0.647
P-glycoprotein inhibitor INon-inhibitor0.9206
P-glycoprotein inhibitor IINon-inhibitor0.9403
Renal organic cation transporterNon-inhibitor0.9346
CYP450 2C9 substrateNon-substrate0.7369
CYP450 2D6 substrateNon-substrate0.786
CYP450 3A4 substrateNon-substrate0.6408
CYP450 1A2 substrateNon-inhibitor0.857
CYP450 2C9 inhibitorNon-inhibitor0.8934
CYP450 2D6 inhibitorNon-inhibitor0.9182
CYP450 2C19 inhibitorNon-inhibitor0.931
CYP450 3A4 inhibitorNon-inhibitor0.9552
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.9447
Ames testNon AMES toxic0.6128
CarcinogenicityNon-carcinogens0.9043
BiodegradationReady biodegradable0.7771
Rat acute toxicity1.6887 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9911
hERG inhibition (predictor II)Non-inhibitor0.9391
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-MSsplash10-08fr-7920000000-3c9cbcb8069d9f92af1a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0h00-5980000000-062398ee9a9b85a4d098
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a59-9200000000-3c11a5ec7a535c1ba29d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03du-9100000000-a2c4e5ed05e728fc65ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0673-9400000000-fd144a448da1d720203b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03dj-9400000000-1accde06e0a115579e4e
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-9000000000-0f5db81f48982ccb546e
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]-153.09752
predicted
DeepCCS 1.0 (2019)
[M+H]+155.46516
predicted
DeepCCS 1.0 (2019)
[M+Na]+162.01508
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Capsule biosynthesis protein
Kind
Protein
Organism
Neisseria meningitidis
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Not Available
Gene Name
synC
Uniprot ID
Q57265
Uniprot Name
Capsule biosynthesis protein
Molecular Weight
38347.39 Da

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