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

Chemical Identifiers

UNII: Not Available
CAS number: 62182-14-3
InChI Key: ZCXUVYAZINUVJD-RXRWUWDJSA-N
InChI: InChI=1S/C6H11FO5/c7-3-5(10)4(9)2(1-8)12-6(3)11/h2-6,8-11H,1H2/t2-,3+,4-,5-,6+/m1/s1
IUPAC Name: (2S,3S,4S,5S,6R)-3-fluoro-6-(hydroxymethyl)oxane-2,4,5-triol
SMILES: OC[C@H]1O[C@H](O)[C@@H](F)[C@@H](O)[C@@H]1O

References

General References

Not Available

External Links

PubChem Compound: 2758978
PubChem Substance: 46506090
ChemSpider: 2039733
ChEBI: 49148
ZINC: ZINC000004255901
PDBe Ligand: MBF

Clinical Trials

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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

Property	Value	Source
Water Solubility	257.0 mg/mL	ALOGPS
logP	-1.9	ALOGPS
logP	-2	Chemaxon
logS	0.15	ALOGPS
pKa (Strongest Acidic)	11.02	Chemaxon
pKa (Strongest Basic)	-3	Chemaxon
Physiological Charge	0	Chemaxon
Hydrogen Acceptor Count	5	Chemaxon
Hydrogen Donor Count	4	Chemaxon
Polar Surface Area	90.15 Å²	Chemaxon
Rotatable Bond Count	1	Chemaxon
Refractivity	34.23 m³·mol^-1	Chemaxon
Polarizability	15.3 Å³	Chemaxon
Number of Rings	1	Chemaxon
Bioavailability	1	Chemaxon
Rule of Five	Yes	Chemaxon
Ghose Filter	No	Chemaxon
Veber's Rule	No	Chemaxon
MDDR-like Rule	No	Chemaxon

Predicted ADMET Features

Property	Value	Probability
Human Intestinal Absorption	-	0.7445
Blood Brain Barrier	+	0.8778
Caco-2 permeable	-	0.7476
P-glycoprotein substrate	Non-substrate	0.671
P-glycoprotein inhibitor I	Non-inhibitor	0.934
P-glycoprotein inhibitor II	Non-inhibitor	0.9874
Renal organic cation transporter	Non-inhibitor	0.8983
CYP450 2C9 substrate	Non-substrate	0.8785
CYP450 2D6 substrate	Non-substrate	0.8595
CYP450 3A4 substrate	Non-substrate	0.6719
CYP450 1A2 substrate	Non-inhibitor	0.9391
CYP450 2C9 inhibitor	Non-inhibitor	0.9308
CYP450 2D6 inhibitor	Non-inhibitor	0.9356
CYP450 2C19 inhibitor	Non-inhibitor	0.9046
CYP450 3A4 inhibitor	Non-inhibitor	0.898
CYP450 inhibitory promiscuity	Low CYP Inhibitory Promiscuity	0.9491
Ames test	Non AMES toxic	0.6283
Carcinogenicity	Non-carcinogens	0.9435
Biodegradation	Not ready biodegradable	0.7549
Rat acute toxicity	1.8736 LD50, mol/kg	Not applicable
hERG inhibition (predictor I)	Weak inhibitor	0.9653
hERG inhibition (predictor II)	Non-inhibitor	0.9262

ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)

Not Available

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted GC-MS Spectrum - GC-MS	Predicted GC-MS	splash10-05fr-9300000000-9699ae0af2d7fde7ba4d
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-014j-0900000000-f48e9559f0b1626479be
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-001i-3900000000-5fda4ad711886c79d8ef
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00ks-9600000000-c5665ba2bbd9ec428053
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-07w9-9500000000-c0f5b15bed9a1334c543
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03kj-9000000000-944b7f3b0fca4a35ba58
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0btc-9100000000-ab314c94deda9cff77a1
Predicted 1H NMR Spectrum	1D NMR	Not Applicable
Predicted 13C NMR Spectrum	1D NMR	Not Applicable

Chromatographic Properties

Collision Cross Sections (CCS)

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	139.47546	predicted	DeepCCS 1.0 (2019)
[M+H]+	141.85503	predicted	DeepCCS 1.0 (2019)
[M+Na]+	148.39574	predicted	DeepCCS 1.0 (2019)

Targets

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Details1. Mannan endo-1,4-beta-mannosidase

Kind: Protein
Organism: Cellvibrio japonicus (strain Ueda107)
Pharmacological action: Unknown

General Function: Catalyzes the endo hydrolysis of beta-1,4-linked mannan and galactomannan, but displays little activity towards other polysaccharides located in the plant cell wall (PubMed:11382747). Preferentially hydrolyzes the larger oligosaccharides and has greater activity against non-substituted polysaccharides (PubMed:7848261, PubMed:8973192). It displays tight specificity for mannose at both the -2 and the -1 subsites (PubMed:19441796). Appears to act in synergy with alpha-galactosidase (AgaA) to elicit hydrolysis of galactomannan (PubMed:11064195).
Specific Function: mannan endo-1,4-beta-mannosidase activity
Gene Name: manA
Uniprot ID: P49424
Uniprot Name: Mannan endo-1,4-beta-mannosidase
Molecular Weight: 47486.99 Da

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

2-deoxy-2-fluoro-α-D-mannose

Overview

Identification

Structure for 2-deoxy-2-fluoro-α-D-mannose (DB04084)

Pharmacology

Interactions

Categories

Chemical Identifiers

References

Clinical Trials

Clinical Trial & Rare Diseases Add-on Data Package

Pharmacoeconomics

Properties

Spectra

Collision Cross Sections (CCS)

Targets