(2R,3R,4S,5S,6R)-2-Fluoro-6-(hydroxymethyl)tetrahydro-2H-pyran-3,4,5-triol

Introduction

CAS No. :	2106-10-7	MDL No. :	MFCD00132903
Formula :	C6H11FO5	Boiling Point :	-
Linear Structure Formula :	-	InChI Key :	ATMYEINZLWEOQU-DVKNGEFBSA-N
M.W :	182.15	Pubchem ID :	444915
Synonyms :

Physicochemical Properties

Num. heavy atoms :	12
Num. arom. heavy atoms :	0
Fraction Csp3 :	1.0
Num. rotatable bonds :	1
Num. H-bond acceptors :	6.0
Num. H-bond donors :	4.0
Molar Refractivity :	34.63
TPSA :	90.15 Ų

Pharmacokinetics

GI absorption :	High
BBB permeant :	No
P-gp substrate :	Yes
CYP1A2 inhibitor :	No
CYP2C19 inhibitor :	No
CYP2C9 inhibitor :	No
CYP2D6 inhibitor :	No
CYP3A4 inhibitor :	No
Log Kp (skin permeation) :	-8.98 cm/s

Lipophilicity

Log Po/w (iLOGP) :	-1.05
Log Po/w (XLOGP3) :	-2.21
Log Po/w (WLOGP) :	-1.82
Log Po/w (MLOGP) :	-2.17
Log Po/w (SILICOS-IT) :	-1.4
Consensus Log Po/w :	-1.73

Druglikeness

Lipinski :	0.0
Ghose :	None
Veber :	0.0
Egan :	0.0
Muegge :	2.0
Bioavailability Score :	0.55

Water Solubility

Log S (ESOL) :	0.49
Solubility :	562.0 mg/ml ; 3.08 mol/l
Class :	Highly soluble
Log S (Ali) :	0.85
Solubility :	1290.0 mg/ml ; 7.06 mol/l
Class :	Highly soluble
Log S (SILICOS-IT) :	1.76
Solubility :	10500.0 mg/ml ; 57.5 mol/l
Class :	Soluble

Medicinal Chemistry

PAINS :	0.0 alert
Brenk :	0.0 alert
Leadlikeness :	1.0
Synthetic accessibility :	3.89

Signal Word:	Warning	Class:	N/A
Precautionary Statements:	P261-P305+P351+P338	UN#:	N/A
Hazard Statements:	H302-H315-H319-H335	Packing Group:	N/A
GHS Pictogram:

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